Compounds

Type:
Unknown

AlogP:
-1.70

Polar Surface Area:
134.26

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5279874

Name:
3-methyl-5-(methylthio)-7,7a-dihydro-1H-pyrazolo[4
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Mol. Formula:
C6H9N5S

M.W.:
183.24

Type:
---

AlogP:
-0.03

Polar Surface Area:
61.14

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4593967

Name:
5'-iodo-9-deazainosine

Mol. Formula:
C11H13IN4O4

M.W.:
392.15

Type:
Unknown

AlogP:
-0.57

Polar Surface Area:
137.25

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3746991

Name:
2-Amino-3H,5H-7-(4-fluorbenzoyl)pyrrolo[3,2-d]pyri
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Mol. Formula:
C13H9FN4O2

M.W.:
272.24

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
104.63

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3746497

Name:
2-Amino-3H,5H-7-benzoylpyrrolo[3,2-d]pyrimidin-4-o
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Mol. Formula:
C13H10N4O2

M.W.:
254.25

Type:
Small molecule

AlogP:
1.06

Polar Surface Area:
104.63

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3745743

Name:
2-Amino-3H,5H-7-(4-iodobenzoyl)pyrrolo[3,2-d]pyrim
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Mol. Formula:
C13H9IN4O2

M.W.:
380.14

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
104.63

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3746768

Name:
2-Amino-3H,5H-7-(4-bromobenzoyl)pyrrolo[3,2-d]pyri
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Mol. Formula:
C13H9BrN4O2

M.W.:
333.14

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
104.63

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3746019

Name:
2-Amino-3H,5H-7-(4-chlorobenzoyl)pyrrolo[3,2-d]pyr
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Mol. Formula:
C13H9ClN4O2

M.W.:
288.69

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
104.63

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3644494

Name:
US8853224, 20.8

Mol. Formula:
C12H18N4O3S

M.W.:
298.37

Type:
Small molecule

AlogP:
-0.57

Polar Surface Area:
114.03

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3644493

Name:
US8853224, 19

Mol. Formula:
C12H18N4O3S

M.W.:
298.37

Type:
Small molecule

AlogP:
-0.57

Polar Surface Area:
114.03

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3644491

Name:
US8853224, 23

Mol. Formula:
C13H20N4O3S

M.W.:
312.40

Type:
Small molecule

AlogP:
-0.33

Polar Surface Area:
114.03

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3644490

Name:
US8853224, 28

Mol. Formula:
C13H20N4O3S

M.W.:
312.40

Type:
Small molecule

AlogP:
-0.33

Polar Surface Area:
114.03

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3644488

Name:
US8853224, 26

Mol. Formula:
C12H18N4O3S

M.W.:
298.37

Type:
Small molecule

AlogP:
-0.57

Polar Surface Area:
114.03

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3644487

Name:
US8853224, 25

Mol. Formula:
C12H18N4O3S

M.W.:
298.37

Type:
Small molecule

AlogP:
-0.16

Polar Surface Area:
114.29

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3644483

Name:
US8853224, 12::US9290501, MT-TrisMe-ImmH

Mol. Formula:
C12H18N4O3S

M.W.:
298.37

Type:
Small molecule

AlogP:
-0.57

Polar Surface Area:
114.03

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3246765

Name:
5'-deoxyinosine

Mol. Formula:
C10H12N4O4

M.W.:
252.23

Type:
Small molecule

AlogP:
-1.24

Polar Surface Area:
113.26

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3246764

Name:
N3-methylguanine

Mol. Formula:
C6H9N5O

M.W.:
167.17

Type:
Small molecule

AlogP:
-1.17

Polar Surface Area:
87.04

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3246763

Name:
N7-methylguanine

Mol. Formula:
C6H9N5O

M.W.:
167.17

Type:
Small molecule

AlogP:
-0.83

Polar Surface Area:
87.04

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3246759

Name:
N1-methylguanosine

Cas Number:
2140-65-0

Mol. Formula:
C11H15N5O5

M.W.:
297.27

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
-2.68

Polar Surface Area:
148.65

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3246758

Name:
N7-methylguanosine

Mol. Formula:
C11H17N5O5

M.W.:
299.29