Compounds

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
87.26

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1807660

Name:
(E)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl-3-(2,4-dichlorophenyl)Show More⌵

Mol. Formula:
C16H15Cl2N3O4

M.W.:
384.22

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
87.26

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1807659

Name:
(E)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl-3-(4-(dimethylamino)phShow More⌵

Mol. Formula:
C18H22N4O4

M.W.:
358.40

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
90.50

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA1807658

Name:
(E)-1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl-3-(4-(benzyloxy)phenylShow More⌵

Mol. Formula:
C23H23N3O5

M.W.:
421.45

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
96.49

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

Zalcitabine Monophosphate Sodium Salt

Name:
((2S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl dihShow More⌵

Mol. Formula:
C9H14N3O6P

M.W.:
291.20

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.39

Polar Surface Area:
136.90

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

Phenol, 2,2'-[1,6-hexanediylbis(nitrilomethylidyne)]bis-

Name:
N,N'-Disalicylidene-1,6-hexanediamine

Mol. Formula:
C20H24N2O2

M.W.:
324.42

10 activity values

10 unique targets

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
65.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1091943

Name:
(E)-2-Hydroxy-N-(2-((2-hydroxynaphthalen-1-yl)methyleneamino)propyl)-4-methShow More⌵

Mol. Formula:
C22H22N2O3

M.W.:
362.43

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1091942

Name:
(E)-2-Hydroxy-N-(2-(2-hydroxy-3,5-diiodobenzylideneamino)propyl)-4-methylbeShow More⌵

Mol. Formula:
C18H18I2N2O3

M.W.:
564.16

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1091941

Name:
(E)-N-(2-(3,5-Dibromo-2-hydroxybenzylideneamino)propyl)-2-hydroxy-4-methylbShow More⌵

Mol. Formula:
C18H18Br2N2O3

M.W.:
470.16

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1091660

Name:
(E)-N-(2-(3,5-Dichloro-2-hydroxybenzylideneamino)propyl)-2-hydroxy-4-methylShow More⌵

Mol. Formula:
C18H18Cl2N2O3

M.W.:
381.26

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1090240

Name:
(E)-2-Hydroxy-N-(2-(2-hydroxy-5-iodobenzylideneamino)propyl)-4-methylbenzamShow More⌵

Mol. Formula:
C18H19IN2O3

M.W.:
438.26

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1090221

Name:
(E)-N-(2-(5-Bromo-2-hydroxybenzylideneamino)propyl)-2-hydroxy-4-methylbenzaShow More⌵

Mol. Formula:
C18H19BrN2O3

M.W.:
391.26

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1090220

Name:
(E)-N-(2-(5-Chloro-2-hydroxybenzylideneamino)propyl)-2-hydroxy-4-methylbenzShow More⌵

Mol. Formula:
C18H19ClN2O3

M.W.:
346.81

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1090219

Name:
(E)-N-(2-(5-Fluoro-2-hydroxybenzylideneamino)propyl)-2-hydroxy-4-methylbenzShow More⌵

Mol. Formula:
C18H19FN2O3

M.W.:
330.36

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1093570

Name:
(E)-2-Hydroxy-N-(2-(2-hydroxybenzylideneamino)propyl)-4-methylbenzamide

Mol. Formula:
C18H20N2O3

M.W.:
312.37

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1093569

Name:
(E)-5-Bromo-2-hydroxy-N-(2-((2-hydroxynaphthalen-1-yl)methyleneamino)propylShow More⌵

Mol. Formula:
C21H19BrN2O3

M.W.:
427.30

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1089886

Name:
(E)-5-Bromo-2-hydroxy-N-(2-(2-hydroxy-3,5-diiodobenzylideneamino)propyl)benShow More⌵

Mol. Formula:
C17H15BrI2N2O3

M.W.:
629.03

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA1091733

Name:
(E)-5-Bromo-N-(2-(3,5-dibromo-2-hydroxybenzylideneamino)propyl)-2-hydroxybeShow More⌵

Mol. Formula:
C17H15Br3N2O3

M.W.:
535.03

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1089885

Name:
(E)-5-Bromo-N-(2-(3,5-dichloro-2-hydroxybenzylideneamino)propyl)-2-hydroxybShow More⌵

Mol. Formula:
C17H15BrCl2N2O3

M.W.:
446.13

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
81.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1089884

Name:
(E)-5-Bromo-2-hydroxy-N-(2-(2-hydroxy-5-iodobenzylideneamino)propyl)benzamiShow More⌵

Mol. Formula:
C17H16BrIN2O3

M.W.:
503.13