Compounds

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
52.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA119775

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-furan-2-yl-acrylon
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Cas Number:
57319-72-9

Mol. Formula:
C14H9N3O

M.W.:
235.25

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
65.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA118009

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-(5-methyl-thiophen
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Mol. Formula:
C15H11N3S

M.W.:
265.34

51 activity values

40 unique targets

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
52.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA116569

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-thiophen-2-yl-acry
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Cas Number:
104030-31-1

Mol. Formula:
C14H9N3S

M.W.:
251.31

49 activity values

39 unique targets

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
52.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA117701

Name:
2-(5-Methyl-1H-[1,2,4]triazol-3-yl)-3-(3-nitro-phe
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Mol. Formula:
C12H9N5O2

M.W.:
255.24

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
108.50

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA116627

Name:
2-(5-Ethyl-1H-[1,2,4]triazol-3-yl)-3-(3-nitro-phen
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Mol. Formula:
C17H11N5O2

M.W.:
317.31

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
108.50

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA323906

Name:
2-(5-Ethyl-1H-[1,2,4]triazol-3-yl)-3-(5-nitro-thio
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Mol. Formula:
C15H9N5O2S

M.W.:
323.34

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
108.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA113815

Name:
2-(5-Ethyl-1H-[1,2,4]triazol-3-yl)-3-(5-nitro-fura
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Mol. Formula:
C15H9N5O3

M.W.:
307.27

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
121.64

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA331583

Name:
2-(5-Benzyl-1H-[1,2,4]triazol-3-yl)-3-(5-nitro-thi
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Mol. Formula:
C16H11N5O2S

M.W.:
337.36

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
108.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA117195

Name:
3-(4-Amino-phenyl)-2-(5-benzyl-1H-[1,2,4]triazol-3
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Mol. Formula:
C20H19N5

M.W.:
329.41

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
68.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA117966

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-(5-nitro-furan-2-y
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Cas Number:
6448-59-5

Mol. Formula:
C14H8N4O3

M.W.:
280.24

91 activity values

55 unique targets

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
108.75

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA440896

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-(5-nitro-thiophen-
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Mol. Formula:
C14H8N4O2S

M.W.:
296.31

36 activity values

19 unique targets

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
95.61

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA334049

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-(5-nitro-thiophen-
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Mol. Formula:
C14H8N4O2S

M.W.:
296.31

17 activity values

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
95.61

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA118079

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-(4-trifluoromethyl
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Mol. Formula:
C17H10F3N3

M.W.:
313.28

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
52.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA430890

Name:
2-(5-Methyl-1H-[1,2,4]triazol-3-yl)-3-(5-nitro-thi
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Mol. Formula:
C10H7N5O2S

M.W.:
261.27

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
108.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA114935

Name:
(E)-2-(1H-Benzoimidazol-2-yl)-3-(3-nitro-phenyl)-a
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Mol. Formula:
C16H10N4O2

M.W.:
290.28

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
95.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA326328

Name:
4-[(E)-2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-be
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Mol. Formula:
C17H10N4

M.W.:
270.30

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
76.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA113922

Name:
2-[(E)-2-(5-Nitro-thiophen-2-yl)-vinyl]-1H-benzoim
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Mol. Formula:
C13H9N3O2S

M.W.:
271.30

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
71.82

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA117536

Name:
2-[(E)-1-Methyl-2-(5-nitro-thiophen-2-yl)-vinyl]-1
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Mol. Formula:
C14H11N3O2S

M.W.:
285.33