Compounds

Type:
Unknown

AlogP:
-2.25

Polar Surface Area:
122.88

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3037846

Name:
7-[6'-Deoxy-2',3',5'-tris-O-(p-nitrobenzoyl)-alpha-L-talofuranosyl]hypoxantShow More⌵

Mol. Formula:
C32H23N7O14

M.W.:
729.57

1 activity values

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
281.38

HBA:
18

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2159650

Name:
(+/-)-cis1,1-difluoro-2-(3-((6-oxo-1H-purin-9(6H)-yl)methyl)tetrahydro-2H-pShow More⌵

Mol. Formula:
C13H17F2N4O5P

M.W.:
378.27

4 activity values

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
130.33

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2159649

Name:
3-((2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino)-Show More⌵

Mol. Formula:
C10H14F2N5O4P

M.W.:
337.22

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
157.12

HBA:
5

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1794646

Name:
2,6-diamino-(S)-9-[2-(phosphonomethoxy)propyl]purine

Mol. Formula:
C9H15N6O4P

M.W.:
302.23

Type:
Small molecule

AlogP:
-0.47

Polar Surface Area:
162.40

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1791410

Name:
9-[3,4-Dihydroxy-5-(1-hydroxy-ethyl)-tetrahydro-furan-2-yl]-1,9-dihydro-purShow More⌵

Mol. Formula:
C11H14N4O5

M.W.:
282.26

1 activity values

Type:
Small molecule

AlogP:
-1.47

Polar Surface Area:
133.75

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA601619

Name:
9-[8',8'-Difluoro-8'-(diethylphosphono)octyl]-9-deazaguanine

Mol. Formula:
C18H29F2N4O4P

M.W.:
434.42

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
123.09

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA591019

Name:
9-[7',7'-Difluoro-7'-(diethylphosphono)heptyl]-9-deazaguanine

Mol. Formula:
C17H27F2N4O4P

M.W.:
420.40

5 activity values

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
123.09

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA600664

Name:
9-[6',6'-Difluoro-6'-(diethylphosphono)hexyl]-9-deazaguanine

Mol. Formula:
C16H25F2N4O4P

M.W.:
406.37

5 activity values

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
123.09

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA236709

Name:
9-(5',5'-difluoro-5'-phosphonopentyl)-9-deazaguanine

Mol. Formula:
C11H15F2N4O4P

M.W.:
336.24

21 activity values

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
145.09

HBA:
4

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA354926

Name:
2-Amino-7-(3-trifluoromethyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-Show More⌵

Mol. Formula:
C14H11F3N4O

M.W.:
308.26

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
87.82

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA351815

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

Mol. Formula:
C11H10N4OS

M.W.:
246.29

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
87.82

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA159908

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

Mol. Formula:
C13H11FN4O

M.W.:
258.26

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
87.82

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA349615

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

Mol. Formula:
C13H11IN4O

M.W.:
366.16

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
87.82

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA159960

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

Mol. Formula:
C14H14N4O

M.W.:
254.29

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
87.82

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA162751

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

Mol. Formula:
C14H14N4O2

M.W.:
270.29

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
97.05

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA162255

Name:
2,8-Diamino-9-thiophen-2-ylmethyl-1,9-dihydro-purin-6-one

Mol. Formula:
C10H12N6OS

M.W.:
264.31

Type:
Small molecule

AlogP:
0.50

Polar Surface Area:
113.32

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA159640

Name:
2-Amino-9-thiophen-3-ylmethyl-1,9-dihydro-purin-6-one

Mol. Formula:
C11H12N4OS

M.W.:
248.31

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
79.51

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA345655

Name:
2-Amino-9-thiophen-2-ylmethyl-1,9-dihydro-purin-6-one

Mol. Formula:
C10H11N5OS

M.W.:
249.30

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
87.30

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA158599

Name:
2-Amino-7-(2,3,5-trichloro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-onShow More⌵

Mol. Formula:
C13H9Cl3N4O

M.W.:
343.60