Compounds

Type:
Small molecule

AlogP:
-2.62

Polar Surface Area:
162.75

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3246760

Name:
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydr
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Mol. Formula:
C11H16N6O5

M.W.:
312.29

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
-2.64

Polar Surface Area:
171.54

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3143095

Name:
2-Amino-9-(4-hydroxy-5-hydroxymethyl-tetrahydro-fu
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Mol. Formula:
C11H15N5O5

M.W.:
297.27

Type:
Small molecule

AlogP:
-1.24

Polar Surface Area:
148.77

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3143094

Name:
2-Amino-8-benzyloxy-9-(4-hydroxy-5-hydroxymethyl-t
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Cas Number:
96964-90-8

Mol. Formula:
C17H19N5O5

M.W.:
373.37

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
148.77

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3143046

Name:
2-Amino-8-bromo-9-(4-hydroxy-5-hydroxymethyl-tetra
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Cas Number:
13389-03-2

Mol. Formula:
C10H12BrN5O4

M.W.:
346.14

Type:
Small molecule

AlogP:
-0.48

Polar Surface Area:
139.54

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1688964

Name:
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydr
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Cas Number:
3868-31-3

Mol. Formula:
C10H13N5O6

M.W.:
299.24

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
-2.98

Polar Surface Area:
179.74

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1230628

Name:
2-Amino-8-hydroxy-9-(4-hydroxy-5-hydroxymethyl-tet
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Cas Number:
88847-89-6

Mol. Formula:
C10H13N5O5

M.W.:
283.24

6 activity values

Type:
Small molecule

AlogP:
-2.36

Polar Surface Area:
159.25

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA606018

Name:
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydr
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Mol. Formula:
C11H15N5O5S

M.W.:
329.34

Type:
Small molecule

AlogP:
-1.55

Polar Surface Area:
159.77

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA606271

Name:
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydr
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Mol. Formula:
C11H15N5O7S

M.W.:
361.34

Type:
Small molecule

AlogP:
-2.87

Polar Surface Area:
193.91

HBA:
12

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA604396

Name:
2-Amino-8-azido-9-(3,4-dihydroxy-5-hydroxymethyl-t
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Mol. Formula:
C10H12N8O5

M.W.:
324.26

Type:
Small molecule

AlogP:
-1.33

Polar Surface Area:
208.53

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA603769

Name:
2-Amino-8-benzyloxy-9-(3,4-dihydroxy-5-hydroxymeth
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Mol. Formula:
C17H19N5O6

M.W.:
389.37

Type:
Small molecule

AlogP:
-0.70

Polar Surface Area:
169.00

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA606057

Name:
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydr
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Mol. Formula:
C10H14N6O6

M.W.:
314.26

Type:
Small molecule

AlogP:
-2.47

Polar Surface Area:
192.03

HBA:
12

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA605216

Name:
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydr
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Mol. Formula:
C11H15N5O6

M.W.:
313.27

Type:
Small molecule

AlogP:
-2.27

Polar Surface Area:
169.00

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA12376

Name:
[1,3]Diazepan-2-one

Cas Number:
19055-93-7

Mol. Formula:
C5H10N2O

M.W.:
114.15

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
41.13

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.46

DETAILS

ALA275073

Name:
1,3-Dimethyl-[1,3]diazepane-2-thione

Cas Number:
16597-36-7

Mol. Formula:
C7H14N2S

M.W.:
158.27

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
6.48

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA11981

Name:
1,3-Diethyl-[1,3]diazepan-2-one

Cas Number:
78382-95-3

Mol. Formula:
C9H18N2O

M.W.:
170.26

Type:
Small molecule

AlogP:
1.54

Polar Surface Area:
23.55

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA12319

Name:
1-Methyl-tetrahydro-pyrimidin-2-one

Cas Number:
10166-54-8

Mol. Formula:
C5H10N2O

M.W.:
114.15

Type:
Small molecule

AlogP:
0.03

Polar Surface Area:
32.34

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.47

DETAILS

ALA12593

Name:
Tetrahydro-pyrimidin-2-one

Cas Number:
1852-17-1

Mol. Formula:
C4H8N2O

M.W.:
100.12

5 activity values

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
41.13

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.43

DETAILS

ALA11952

Name:
1,3-Dibutyl-tetrahydro-pyrimidin-2-one

Mol. Formula:
C12H24N2O

M.W.:
212.34

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
23.55

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA12284

Name:
1,3-Dimethyl-tetrahydro-pyrimidin-2-one

Cas Number:
7226-23-5

Mol. Formula:
C6H12N2O

M.W.:
128.17

5 activity values