Compounds

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
44.00

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2286758

Name:
1-palmitoyl-2-(3-trans)-hexadecenoyl-sn-glycero-3-
Show More⌵

Cas Number:
4537-77-3

Mol. Formula:
C38H75O10P

M.W.:
722.98

3 activity values

1 unique targets

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

ALA2286757

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

Mol. Formula:
C40H76NO8P

M.W.:
730.02

2 activity values

1 unique targets

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

ALA2272695

Name:
4-[(6-Chloropyridin-3-yl)methyl]-3-oxopiperazin-2-
Show More⌵

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

ALA2272694

Name:
1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dio
Show More⌵

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

ALA2272693

Name:
1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dio
Show More⌵

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

ALA2272692

Name:
1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dio
Show More⌵

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

ALA2272691

Name:
N-{4-[(6-Chloropyridin-3-yl)methyl]-3-oxopiperazin
Show 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

ALA2272689

Name:
1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dio
Show More⌵

Cas Number:
562814-44-2

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

ALA2272688

Name:
2-[(6-Chloropyridin-3-yl)methylmethylamino-2-cyano
Show 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

ALA2272687

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

ALA2272686

Name:
1-[(6-Chloropyridin-3-yl)methyl]-3-thioxopiperazin
Show More⌵

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

ALA2272685

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

ALA2272684

Name:
N-[(Tetrahydrofuran-3-yl)methyl]-5,6-dihydro-4-met
Show 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

ALA2272683

Name:
(6-Chloropyridin-3-yl)methyl(4-methyl-3-oxo-3,4,5,
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

ALA2229408

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

Mol. Formula:
C6H12N4O2

M.W.:
172.19

5 activity values

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

ALA2229407

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

Mol. Formula:
C3H6N4O2

M.W.:
130.11

3 activity values

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

ALA2229406

Name:
N-(1-(2-fluoroethyl)imidazolidin-2-ylidene)nitrami
Show More⌵

Mol. Formula:
C5H9FN4O2

M.W.:
176.15

6 activity values

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

ALA2229405

Name:
N-(1-(3-chloropropyl)imidazolidin-2-ylidene)nitram
Show More⌵

Mol. Formula:
C6H11ClN4O2

M.W.:
206.63

8 activity values

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

ALA2229404

Name:
N-(1-(3-fluoropropyl)imidazolidin-2-ylidene)nitram
Show More⌵

Mol. Formula:
C6H11FN4O2

M.W.:
190.18

11 activity values