Compounds

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

7-Ethynylcoumarin

Name:
7-Ethynyl coumarin

Mol. Formula:
C11H6O2

M.W.:
170.17

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.45

DETAILS

ALA1908214

Name:
N-(2-pnitrophenethyl) chlorofluoro acetamide

Mol. Formula:
C10H10ClFN2O3

M.W.:
260.65

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1908213

Name:
N-(2-pbromophenethyl) chlorofluor acetamide

Mol. Formula:
C10H10BrClFNO

M.W.:
294.55

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

9-Methylcarbazole

Name:
N-Methylcarbazole

Mol. Formula:
C13H11N

M.W.:
181.24

4 activity values

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
4.93

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1794794

Name:
Peroxynitrite

Mol. Formula:
HNO3

M.W.:
63.01

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
58.89

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

5-Phenyl-1-pentyne

Name:
5-phenyl pentyne

Mol. Formula:
C11H12

M.W.:
144.22

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.45

DETAILS

ALA171673

Name:
5-Ethoxy-1H-benzoimidazole

Mol. Formula:
C9H10N2O

M.W.:
162.19

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
37.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA171620

Name:
4,6-Dichloro-2-methyl-1H-benzoimidazole

Mol. Formula:
C8H6Cl2N2

M.W.:
201.06

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA415754

Name:
2H-Naphtho[1,2-d]imidazole

Mol. Formula:
C11H8N2

M.W.:
168.20

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA352972

Name:
2H-Phenanthro[9,10-d]imidazole

Mol. Formula:
C15H10N2

M.W.:
218.26

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA354514

Name:
2-(2,3-Dichloro-phenoxymethyl)-1H-benzoimidazole

Mol. Formula:
C14H10Cl2N2O

M.W.:
293.15

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
37.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA170509

Name:
5,6-Dimethyl-2-propyl-1H-benzoimidazole

Mol. Formula:
C12H16N2

M.W.:
188.27

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA172114

Name:
N-(6-Chloro-1H-benzoimidazol-4-yl)-benzamide

Mol. Formula:
C14H10ClN3O

M.W.:
271.71

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
57.78

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

5-Benzoyl-1H-1,3-benzodiazole

Name:
(1H-Benzoimidazol-5-yl)-phenyl-methanone

Mol. Formula:
C14H10N2O

M.W.:
222.25

16 activity values

15 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
45.75

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA354972

Name:
2-(3-Chloro-benzyl)-1H-benzoimidazole

Mol. Formula:
C14H11ClN2

M.W.:
242.71

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA172745

Name:
2,4,5-Trimethyl-1H-benzoimidazole

Mol. Formula:
C10H12N2

M.W.:
160.22

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA262400

Name:
N-(2-Methyl-1H-benzoimidazol-5-yl)-benzamide

Mol. Formula:
C15H13N3O

M.W.:
251.29

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
57.78

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

2-(2-chlorophenoxymethyl)-1H-1,3-benzodiazole

Name:
2-(2-Chloro-phenoxymethyl)-1H-benzoimidazole

Mol. Formula:
C14H11ClN2O

M.W.:
258.71

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
37.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA171977

Name:
2-(2,3-Dimethyl-benzyl)-1H-benzoimidazole

Mol. Formula:
C16H16N2

M.W.:
236.32