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  1. ALA3962170

    Name:
    US9365546, 285

    Mol. Formula:
    C27H25ClF2N4O2

    M.W.:
    510.97

    Type:
    Small molecule

    AlogP:
    6.11

    Polar Surface Area:
    69.90

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  2. ALA3902121

    Name:
    US9365546, 284

    Mol. Formula:
    C26H23ClF2N4O3

    M.W.:
    512.94

    Type:
    Small molecule

    AlogP:
    5.04

    Polar Surface Area:
    90.13

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.39

    DETAILS
  3. MMI-0100

    Name:
    YARAAARQARAKALARQLGVAA

    Mol. Formula:
    C98H171N37O26

    M.W.:
    2283.68

    Type:
    Protein

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  4. ALA3810309

    Name:
    KKKALNRQLGVAA

    Mol. Formula:
    C61H113N21O16

    M.W.:
    1396.71

    Type:
    Protein

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  5. ALA3706789

    Name:
    2-(1,3-Diamino-2-cyano-6-hydroxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More

    Mol. Formula:
    C17H11N5O2

    M.W.:
    317.31

    Type:
    Small molecule

    AlogP:
    2.33

    Polar Surface Area:
    152.87

    HBA:
    7

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.68

    DETAILS
  6. ALA3706788

    Name:
    2-(1,3-Diamino-2-cyano-6-methoxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More

    Mol. Formula:
    C18H13N5O2

    M.W.:
    331.34

    Type:
    Small molecule

    AlogP:
    2.63

    Polar Surface Area:
    141.87

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.81

    DETAILS
  7. ALA3706787

    Name:
    1,3-Diamino-6-hydroxy-9-phenyl-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C20H15N3O2

    M.W.:
    329.36

    Type:
    Small molecule

    AlogP:
    3.71

    Polar Surface Area:
    105.29

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  8. ALA3706786

    Name:
    2-(1,3-Diamino-2-cyano-7-hydroxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More

    Mol. Formula:
    C17H11N5O2

    M.W.:
    317.31

    Type:
    Small molecule

    AlogP:
    2.33

    Polar Surface Area:
    152.87

    HBA:
    7

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.68

    DETAILS
  9. ALA3706785

    Name:
    2-(1,3-Diamino-7-bromo-2-cyano-9,9a-dihydro-4aH-xanthen-9-yl)-malononitrile

    Mol. Formula:
    C17H10BrN5O

    M.W.:
    380.20

    Type:
    Small molecule

    AlogP:
    3.39

    Polar Surface Area:
    132.64

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.73

    DETAILS
  10. ALA3706784

    Name:
    2-(1,3-Diamino-2-cyano-7-methoxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More

    Mol. Formula:
    C18H13N5O2

    M.W.:
    331.34

    Type:
    Small molecule

    AlogP:
    2.63

    Polar Surface Area:
    141.87

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.81

    DETAILS
  11. ALA3706783

    Name:
    3-Amino-6,7-dihydroxy-1-(2-hydroxy-ethylamino)-9,9a-dihydro-4aH-xanthene-2-Show More

    Mol. Formula:
    C16H15N3O4

    M.W.:
    313.31

    Type:
    Small molecule

    AlogP:
    1.65

    Polar Surface Area:
    131.76

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  12. ALA3706782

    Name:
    1,3-Diamino-6-(pyrrolidin-1-ylmethoxy)-9,9a-dihydro-4aH-xanthene-2-carbonitShow More

    Mol. Formula:
    C19H20N4O2

    M.W.:
    336.40

    Type:
    Small molecule

    AlogP:
    2.85

    Polar Surface Area:
    97.53

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.71

    DETAILS
  13. ALA3706781

    Name:
    1,3-Diamino-6,7-dihydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C14H11N3O3

    M.W.:
    269.26

    Type:
    Small molecule

    AlogP:
    1.83

    Polar Surface Area:
    125.52

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  14. ALA3706780

    Name:
    1,3-Diamino-6-methoxy-9-phenyl-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C21H17N3O2

    M.W.:
    343.39

    Type:
    Small molecule

    AlogP:
    4.02

    Polar Surface Area:
    94.29

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.54

    DETAILS
  15. ALA3706779

    Name:
    1,3-Diamino-5,6-dihydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C14H11N3O3

    M.W.:
    269.26

    Type:
    Small molecule

    AlogP:
    1.83

    Polar Surface Area:
    125.52

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  16. ALA3706778

    Name:
    1,3-Diamino-6-ethoxy-7-hydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C16H15N3O3

    M.W.:
    297.31

    Type:
    Small molecule

    AlogP:
    2.52

    Polar Surface Area:
    114.52

    HBA:
    6

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  17. ALA3706777

    Name:
    1,3-Diamino-6,8-dihydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C14H11N3O3

    M.W.:
    269.26

    Type:
    Small molecule

    AlogP:
    1.83

    Polar Surface Area:
    125.52

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  18. ALA3706776

    Name:
    1,3-Diamino-6-[1,4]dioxan-2-yl-7-hydroxy-9,9a-dihydro-4aH-xanthene-2-carbonShow More

    Mol. Formula:
    C18H17N3O4

    M.W.:
    339.35

    Type:
    Small molecule

    AlogP:
    2.21

    Polar Surface Area:
    123.75

    HBA:
    7

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  19. ALA3706775

    Name:
    1,3-Diamino-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C14H11N3O

    M.W.:
    237.26

    Type:
    Small molecule

    AlogP:
    2.42

    Polar Surface Area:
    85.06

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  20. ALA3706774

    Name:
    1,3,7-Triamino-9,9a-dihydro-4aH-xanthene-2-carbonitrile

    Mol. Formula:
    C14H12N4O

    M.W.:
    252.28

    Type:
    Small molecule

    AlogP:
    2.00

    Polar Surface Area:
    111.08

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.53

    DETAILS
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