Compounds

Type:
Small molecule

AlogP:
-2.21

Polar Surface Area:
156.33

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA83601

Name:
8-Amino-1,7-dihydro-purin-6-one

Mol. Formula:
C5H5N5O

M.W.:
151.13

Type:
Small molecule

AlogP:
-0.41

Polar Surface Area:
100.71

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA83421

Name:
9-(4-Hydroxy-butyl)-1,9-dihydro-purin-6-one

Mol. Formula:
C9H12N4O2

M.W.:
208.22

56 activity values

55 unique targets

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
84.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA84493

Name:
8-Amino-9-benzyl-1,9-dihydro-purin-6-one

Mol. Formula:
C12H11N5O

M.W.:
241.25

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA83053

Name:
7-Pyridin-3-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one

Mol. Formula:
C12H10N4O

M.W.:
226.24

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
74.69

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA81308

Name:
2-Amino-9-(2-azido-3,4-dihydroxy-butyl)-1,9-dihydro-purin-6-one

Mol. Formula:
C9H12N8O3

M.W.:
280.25

Type:
Small molecule

AlogP:
-0.85

Polar Surface Area:
179.07

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA310458

Name:
7-Cyclopentylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one

Mol. Formula:
C12H15N3O

M.W.:
217.27

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
61.80

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA81348

Name:
7-Thiophen-3-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one

Mol. Formula:
C11H9N3OS

M.W.:
231.28

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
61.80

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA79666

Name:
9-(2-Amino-3,4-dihydroxy-butyl)-1,9-dihydro-purin-6-one

Mol. Formula:
C9H13N5O3

M.W.:
239.24

Type:
Small molecule

AlogP:
-1.79

Polar Surface Area:
130.31

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA82233

Name:
9-(2-Azido-3,4-dihydroxy-butyl)-1,9-dihydro-purin-6-one

Mol. Formula:
C9H11N7O3

M.W.:
265.23

Type:
Small molecule

AlogP:
-0.44

Polar Surface Area:
153.05

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA84475

Name:
7-(3-Benzyloxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one

Mol. Formula:
C20H17N3O2

M.W.:
331.38

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
71.03

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA83056

Name:
2-Amino-7-(3-benzyloxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one

Mol. Formula:
C20H18N4O2

M.W.:
346.39

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
97.05

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA315570

Name:
3-(3-Chloro-phenyl)-3-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-pShow More⌵

Mol. Formula:
C15H11ClN4O

M.W.:
298.73

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
85.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA13130

Name:
[5-(6-Oxo-1,6-dihydro-purin-9-yl)-pentyl]-phosphonic acid

Mol. Formula:
C10H15N4O4P

M.W.:
286.23

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.88

Polar Surface Area:
121.36

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA13195

Name:
6-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-4,4-dimethyl-hexanoic acid

Mol. Formula:
C13H19N5O3

M.W.:
293.33

3 activity values

Type:
Small molecule

AlogP:
1.40

Polar Surface Area:
127.15

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA268940

Name:
6-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-4,4-dimethyl-hexanoic acid amide

Mol. Formula:
C13H20N6O2

M.W.:
292.34

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
132.94

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA13448

Name:
[5-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-3,3-dimethyl-pentyl]-phosphonic aShow More⌵

Mol. Formula:
C12H20N5O4P

M.W.:
329.30

5 activity values

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
147.38

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA13115

Name:
6-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-4,4-dimethyl-hexanenitrile

Mol. Formula:
C13H18N6O

M.W.:
274.33

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
113.64

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA268288

Name:
2-Amino-9-(5-mercapto-3,3-dimethyl-pentyl)-1,9-dihydro-purine-6-thione

Mol. Formula:
C12H19N5S2

M.W.:
297.45

3 activity values

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
69.62

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA13415

Name:
5-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-3,3-dimethyl-pentane-1-sulfonic acShow More⌵

Mol. Formula:
C12H19N5O4S

M.W.:
329.38

3 activity values