Compounds

Type:
Small molecule

AlogP:
-0.27

Polar Surface Area:
172.82

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3828105

Name:
2-amino-6-((4-(4-aminophenylsulfonyl)phenylamino)methyl)pteridin-4(3H)-one

Mol. Formula:
C19H17N7O3S

M.W.:
423.46

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
169.74

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3827459

Name:
4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)-N-(5,6-dimethoxypyrShow More⌵

Mol. Formula:
C19H19N9O5S

M.W.:
485.49

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
199.99

HBA:
12

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3827911

Name:
4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)-N-(2,6-dimethoxypyrShow More⌵

Mol. Formula:
C19H19N9O5S

M.W.:
485.49

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
199.99

HBA:
12

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3828161

Name:
4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)-N-(pyridin-2-yl)benShow More⌵

Mol. Formula:
C18H16N8O3S

M.W.:
424.45

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
168.64

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3828019

Name:
4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)-N-(pyrimidin-2-yl)bShow More⌵

Mol. Formula:
C17H15N9O3S

M.W.:
425.43

Type:
Small molecule

AlogP:
0.50

Polar Surface Area:
181.53

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3828532

Name:
4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)-N-(3,4-dimethylisoxShow More⌵

Mol. Formula:
C18H18N8O4S

M.W.:
442.46

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
181.78

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3827297

Name:
4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)-N-(5-methylisoxazolShow More⌵

Mol. Formula:
C17H16N8O4S

M.W.:
428.43

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
181.78

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3219803

Name:
2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanShow More⌵

Mol. Formula:
C9H9N5O4

M.W.:
251.20

Type:
Small molecule

AlogP:
-1.22

Polar Surface Area:
154.82

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3085141

Name:
(R)-4-(((2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl)(3-Show More⌵

Mol. Formula:
C18H24N5O6P

M.W.:
437.39

Type:
Small molecule

AlogP:
0.46

Polar Surface Area:
181.87

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1669175

Name:
4-(((2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl)(2-phosShow More⌵

Mol. Formula:
C17H22N5O6P

M.W.:
423.37

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
181.87

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA1669174

Name:
4-{[(2-amino-4-oxo-3,4-dihydro-pyrido-[2,3-d]-pyrimidin-6-yl)-(3-phosphono-Show More⌵

Mol. Formula:
C18H20N5O6P

M.W.:
433.36

Type:
Small molecule

AlogP:
1.17

Polar Surface Area:
182.73

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1669173

Name:
4-{[(2-amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-yl)-(2-phosphono-etShow More⌵

Mol. Formula:
C17H18N5O6P

M.W.:
419.33

Type:
Small molecule

AlogP:
0.78

Polar Surface Area:
182.73

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA567424

Name:
2-amino-6,7,8,9-tetrahydrobenzo[g]pteridin-4(3H)-one

Mol. Formula:
C10H11N5O

M.W.:
217.23

Type:
Small molecule

AlogP:
0.17

Polar Surface Area:
97.55

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA567987

Name:
2-amino-4,7-dioxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid

Mol. Formula:
C7H5N5O4

M.W.:
223.15

Type:
Small molecule

AlogP:
-1.71

Polar Surface Area:
154.82

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA576455

Name:
4-(2-(2-amino-4-oxo-3,4-dihydropteridin-6-yl)ethylamino)benzoic acid

Mol. Formula:
C15H14N6O3

M.W.:
326.32

Type:
Small molecule

AlogP:
0.65

Polar Surface Area:
146.88

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA567562

Name:
1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde

Mol. Formula:
C9H8N4O4

M.W.:
236.19

Type:
Small molecule

AlogP:
-1.87

Polar Surface Area:
106.82

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

Pterine-6-carboxylic acid

Name:
2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

Mol. Formula:
C7H5N5O3

M.W.:
207.15

4 unique targets

Type:
Small molecule

AlogP:
-1.01

Polar Surface Area:
134.85

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA566922

Name:
1H-imidazo[4,5-d]pyridazine-4,7-diamine

Mol. Formula:
C5H6N6

M.W.:
150.14

Type:
Small molecule

AlogP:
-0.48

Polar Surface Area:
106.50

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA566921

Name:
2-amino-5-phenoxypyrimidin-4(3H)-one

Mol. Formula:
C10H9N3O2

M.W.:
203.20