Compounds

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
54.70

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA365894

Name:
4-(3,5-Dichloro-pyridin-4-yloxy)-N-hydroxy-benzamidine

Mol. Formula:
C12H9Cl2N3O2

M.W.:
298.13

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
80.73

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA185800

Name:
4,4,7,8-Tetramethyl-4,10-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-yShow More⌵

Mol. Formula:
C13H17N5

M.W.:
243.31

1 activity values

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
68.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA186838

Name:
4-(3,5-Dichloro-phenoxy)-N-hydroxy-3-nitro-benzamidine

Mol. Formula:
C13H9Cl2N3O4

M.W.:
342.14

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
110.98

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA161009

Name:
1-(3-Chloro-phenyl)-6-hexyl-6-methyl-1,6-dihydro-[1,3,5]triazine-2,4-diaminShow More⌵

Mol. Formula:
C16H24ClN5

M.W.:
321.86

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
80.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA346963

Name:
1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine

Mol. Formula:
C16H24ClN5

M.W.:
321.86

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
80.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA159052

Name:
1-(3-Chloro-phenyl)-6-{3-[3-(2,4,5-trichloro-phenoxy)-propoxy]-phenyl}-1,6-Show More⌵

Mol. Formula:
C24H21Cl4N5O2

M.W.:
553.28

Type:
Small molecule

AlogP:
6.30

Polar Surface Area:
98.46

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA444605

Name:
Acetic acid 3-[2,6-diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]-propyl ester

Mol. Formula:
C15H17ClN4O2

M.W.:
320.78

24 activity values

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
104.12

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA158570

Name:
6-[3-(4-Chloro-phenoxy)-phenyl]-1-(3-chloro-phenyl)-1,6-dihydro-[1,3,5]triaShow More⌵

Mol. Formula:
C21H17Cl2N5O

M.W.:
426.31

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
89.23

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA346982

Name:
1-(3-Chloro-phenyl)-6-(4-propoxy-phenyl)-1,6-dihydro-[1,3,5]triazine-2,4-diShow More⌵

Mol. Formula:
C18H20ClN5O

M.W.:
357.85

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
89.23

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA351099

Name:
6-(3-Benzyloxy-phenyl)-1-(4-chloro-phenyl)-1,6-dihydro-[1,3,5]triazine-2,4-Show More⌵

Mol. Formula:
C22H20ClN5O

M.W.:
405.89

9 activity values

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
89.23

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA354011

Name:
6-(3-Benzyloxy-phenyl)-1-(3-chloro-phenyl)-1,6-dihydro-[1,3,5]triazine-2,4-Show More⌵

Mol. Formula:
C22H20ClN5O

M.W.:
405.89

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
89.23

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA159040

Name:
3-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-propan-1-ol

Mol. Formula:
C13H16N4O

M.W.:
244.30

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
98.05

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA347190

Name:
Acetic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester

Mol. Formula:
C15H18N4O2

M.W.:
286.33

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
104.12

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA352195

Name:
6-[3-(4-Chloro-phenoxy)-phenyl]-1-(4-chloro-phenyl)-1,6-dihydro-[1,3,5]triaShow More⌵

Mol. Formula:
C21H17Cl2N5O

M.W.:
426.31

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
89.23

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA422005

Name:
3-[2,6-Diamino-5-(3-chloro-phenyl)-pyrimidin-4-yl]-propan-1-ol

Mol. Formula:
C13H15ClN4O

M.W.:
278.74

24 activity values

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
98.05

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA352441

Name:
Carbonic acid benzyl ester 3-[2,6-diamino-5-(3-chloro-phenyl)-pyrimidin-4-yShow More⌵

Mol. Formula:
C21H21ClN4O3

M.W.:
412.88

24 activity values

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
113.35

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA345146

Name:
1-(4-Chloro-phenyl)-6-isopropyl-6-methyl-1,6-dihydro-[1,3,5]triazine-2,4-diShow More⌵

Mol. Formula:
C13H18ClN5

M.W.:
279.78

15 unique targets

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
80.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA158639

Name:
1-(3-Chloro-phenyl)-6-methyl-6-propyl-1,6-dihydro-[1,3,5]triazine-2,4-diamiShow More⌵

Mol. Formula:
C13H18ClN5

M.W.:
279.78