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  1. ALA2286758

    Name:
    1-palmitoyl-2-(3-trans)-hexadecenoyl-sn-glycero-3-phosphoglycerol

    Mol. Formula:
    C38H75O10P

    M.W.:
    722.98

    Type:
    Small molecule

    AlogP:
    9.89

    Polar Surface Area:
    148.82

    HBA:
    9

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    38

    Passes Ro3:
    N

    QED Weighted:
    0.03

    DETAILS
  2. ALA2286757

    Name:
    1-palmitoyl-2-linoleoyl-3-glycerophosphocholine

    Mol. Formula:
    C40H76NO8P

    M.W.:
    730.02

    Type:
    Small molecule

    AlogP:
    10.16

    Polar Surface Area:
    111.19

    HBA:
    8

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    36

    Passes Ro3:
    N

    QED Weighted:
    0.02

    DETAILS
  3. ALA2272695

    Name:
    4-[(6-Chloropyridin-3-yl)methyl]-3-oxopiperazin-2-ylidenecyanamide

    Mol. Formula:
    C11H10ClN5O

    M.W.:
    263.69

    Type:
    Small molecule

    AlogP:
    0.55

    Polar Surface Area:
    81.38

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  4. ALA2272694

    Name:
    1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dione 3-O-Methyloxime

    Mol. Formula:
    C11H13ClN4O2

    M.W.:
    268.70

    Type:
    Small molecule

    AlogP:
    0.63

    Polar Surface Area:
    66.82

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  5. ALA2272693

    Name:
    1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dione 3-Oxime Hydrochloride

    Mol. Formula:
    C10H12Cl2N4O2

    M.W.:
    291.14

    Type:
    Small molecule

    AlogP:
    0.45

    Polar Surface Area:
    77.82

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  6. ALA2272692

    Name:
    1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dione 3-Thiosemicarbazone

    Mol. Formula:
    C11H13ClN6OS

    M.W.:
    312.79

    Type:
    Small molecule

    AlogP:
    -0.19

    Polar Surface Area:
    95.64

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  7. ALA2272691

    Name:
    N-{4-[(6-Chloropyridin-3-yl)methyl]-3-oxopiperazin-2-ylidene}-1,1,1-trifluoShow More

    Mol. Formula:
    C11H10ClF3N4O3S

    M.W.:
    370.74

    Type:
    Small molecule

    AlogP:
    0.91

    Polar Surface Area:
    91.73

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.80

    DETAILS
  8. ALA2272689

    Name:
    1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dione

    Mol. Formula:
    C10H10ClN3O2

    M.W.:
    239.66

    Type:
    Small molecule

    AlogP:
    0.19

    Polar Surface Area:
    62.30

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  9. ALA2272688

    Name:
    2-[(6-Chloropyridin-3-yl)methylmethylamino-2-cyanoimino]-N,NdimethylacetamiShow More

    Mol. Formula:
    C12H14ClN5O

    M.W.:
    279.73

    Type:
    Small molecule

    AlogP:
    1.13

    Polar Surface Area:
    72.59

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  10. ALA2272687

    Name:
    1-(2-Chloropyridin-5-yl)methyl-3,6-dihydro-4-methyl-2-cyanoiminopiperazin-5Show More

    Mol. Formula:
    C12H12ClN5O

    M.W.:
    277.71

    Type:
    Small molecule

    AlogP:
    0.89

    Polar Surface Area:
    72.59

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  11. ALA2272686

    Name:
    1-[(6-Chloropyridin-3-yl)methyl]-3-thioxopiperazin-2-one

    Mol. Formula:
    C10H10ClN3OS

    M.W.:
    255.73

    Type:
    Small molecule

    AlogP:
    0.99

    Polar Surface Area:
    45.23

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.63

    DETAILS
  12. ALA2272685

    Name:
    N-(2-Chlorothiazol-5-yl)methyl-5,6-dihydro-4-methyl-2-cyanoiminopiperazin-3Show More

    Mol. Formula:
    C10H10ClN5OS

    M.W.:
    283.74

    Type:
    Small molecule

    AlogP:
    0.95

    Polar Surface Area:
    72.59

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.76

    DETAILS
  13. ALA2272684

    Name:
    N-[(Tetrahydrofuran-3-yl)methyl]-5,6-dihydro-4-methyl-2-cyanoiminopiperazinShow More

    Mol. Formula:
    C11H16N4O2

    M.W.:
    236.27

    Type:
    Small molecule

    AlogP:
    -0.32

    Polar Surface Area:
    68.93

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  14. ALA2272683

    Name:
    (6-Chloropyridin-3-yl)methyl(4-methyl-3-oxo-3,4,5,6-tetrahydropyrazin-2-yl)Show More

    Mol. Formula:
    C12H12ClN5O

    M.W.:
    277.72

    Type:
    Small molecule

    AlogP:
    0.89

    Polar Surface Area:
    72.59

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  15. ALA2229408

    Name:
    N-(1-propylimidazolidin-2-ylidene)nitramide

    Mol. Formula:
    C6H12N4O2

    M.W.:
    172.19

    Type:
    Small molecule

    AlogP:
    -0.15

    Polar Surface Area:
    70.77

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.47

    DETAILS
  16. ALA2229407

    Name:
    N-(imidazolidin-2-ylidene)nitramide

    Mol. Formula:
    C3H6N4O2

    M.W.:
    130.11

    Type:
    Small molecule

    AlogP:
    -1.27

    Polar Surface Area:
    79.56

    HBA:
    2

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  17. ALA2229406

    Name:
    N-(1-(2-fluoroethyl)imidazolidin-2-ylidene)nitramide

    Mol. Formula:
    C5H9FN4O2

    M.W.:
    176.15

    Type:
    Small molecule

    AlogP:
    -0.59

    Polar Surface Area:
    70.77

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  18. ALA2229405

    Name:
    N-(1-(3-chloropropyl)imidazolidin-2-ylidene)nitramide

    Mol. Formula:
    C6H11ClN4O2

    M.W.:
    206.63

    Type:
    Small molecule

    AlogP:
    0.07

    Polar Surface Area:
    70.77

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  19. ALA2229404

    Name:
    N-(1-(3-fluoropropyl)imidazolidin-2-ylidene)nitramide

    Mol. Formula:
    C6H11FN4O2

    M.W.:
    190.18

    Type:
    Small molecule

    AlogP:
    -0.20

    Polar Surface Area:
    70.77

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  20. ALA2229403

    Name:
    1-(3-Oxobutyl)-2-nitroiminoimidazolidine

    Mol. Formula:
    C7H12N4O3

    M.W.:
    200.20

    Type:
    Small molecule

    AlogP:
    -0.58

    Polar Surface Area:
    87.84

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
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