Compounds

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
66.93

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3621480

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(2,4-difluorobenzyl)-4-methoxyaniline

Mol. Formula:
C16H15F2N5O

M.W.:
331.33

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
66.93

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3621479

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(2,4-difluorobenzyl)-4-methylaniline

Mol. Formula:
C16H15F2N5

M.W.:
315.33

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3621478

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(2,4-dichlorobenzyl)-4-methylaniline

Mol. Formula:
C16H15Cl2N5

M.W.:
348.24

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3621477

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(4-chlorobenzyl)-4-methylaniline

Mol. Formula:
C15H14ClN5

M.W.:
299.76

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3621476

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(2-chlorobenzyl)aniline

Mol. Formula:
C15H14ClN5

M.W.:
299.76

57 activity values

13 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3621475

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(4-fluorobenzyl)aniline

Mol. Formula:
C15H14FN5

M.W.:
283.31

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3621474

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(2,4-difluorobenzyl)aniline

Mol. Formula:
C15H13F2N5

M.W.:
301.30

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3621473

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(3-fluorobenzyl)aniline

Mol. Formula:
C15H14FN5

M.W.:
283.31

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3621472

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(2-fluorobenzyl)aniline

Mol. Formula:
C15H14FN5

M.W.:
283.31

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3621471

Name:
N-((1H-Tetrazol-5-yl)methyl)-N-(3,4-dichlorobenzyl)aniline

Mol. Formula:
C15H13Cl2N5

M.W.:
334.21

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3621436

Name:
N-((1H-tetrazol-5-yl)methyl)-N-(2,4-dichlorobenzyl)aniline

Mol. Formula:
C15H13Cl2N5

M.W.:
334.21

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
57.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3621435

Name:
2-((2,4-Dichlorobenzyl)(4-methoxyphenyl)amino)acetonitrile

Mol. Formula:
C16H14Cl2N2O

M.W.:
321.21

Type:
Small molecule

AlogP:
4.53

Polar Surface Area:
36.26

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3621434

Name:
2-((2,4-Difluorobenzyl)(4-methoxyphenyl)amino)acetonitrile

Mol. Formula:
C16H14F2N2O

M.W.:
288.30

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
36.26

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3621433

Name:
2-((2,4-Difluorobenzyl)(p-tolyl)amino)acetonitrile

Mol. Formula:
C16H14F2N2

M.W.:
272.30

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
27.03

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3621432

Name:
2-((2,4-Dichlorobenzyl)(p-tolyl)amino)acetonitrile

Mol. Formula:
C16H14Cl2N2

M.W.:
305.21

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
27.03

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3621431

Name:
2-((4-Chlorobenzyl)(phenyl)amino)acetonitrile

Mol. Formula:
C15H13ClN2

M.W.:
256.74

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
27.03

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3621430

Name:
2-((2-Chlorobenzyl)(phenyl)amino)acetonitrile

Mol. Formula:
C15H13ClN2

M.W.:
256.74

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
27.03

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3621429

Name:
2-((4-Fluorobenzyl)(phenyl)amino)acetonitrile

Mol. Formula:
C15H13FN2

M.W.:
240.28

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
27.03

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3621208

Name:
2-((2,4-Difluorobenzyl)(phenyl)amino)acetonitrile

Mol. Formula:
C15H12F2N2

M.W.:
258.27