Compounds

Type:
Unknown

AlogP:
2.97

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA81583

Name:
N-{3-[2-(3,4-Dihydroxy-phenylcarbamoyl)-ethyl]-phenyl}-2-hydroxy-benzamide

Mol. Formula:
C22H20N2O5

M.W.:
392.41

7 activity values

Type:
Small molecule

AlogP:
3.63

Polar Surface Area:
118.89

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA420775

Name:
N-{4-[2-(3,4-Dihydroxy-phenylcarbamoyl)-vinyl]-phenyl}-2-hydroxy-benzamide

Mol. Formula:
C22H18N2O5

M.W.:
390.39

4 activity values

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
118.89

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA312805

Name:
N-(3,4-Dihydroxy-phenyl)-4-heptyl-benzamide

Mol. Formula:
C20H25NO3

M.W.:
327.42

2 activity values

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
69.56

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA309694

Name:
2-Methoxy-N-{4-[2-(2-methyl-2-phenethyl-benzo[1,3]dioxol-5-ylcarbamoyl)-ethShow More⌵

Mol. Formula:
C33H32N2O5

M.W.:
536.63

Type:
Small molecule

AlogP:
6.64

Polar Surface Area:
85.89

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA30002

Name:
N-(2-chloroethyl)-N'-[2-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C10H13ClFN5O5

M.W.:
337.70

6 activity values

Type:
Small molecule

AlogP:
-0.25

Polar Surface Area:
125.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA30965

Name:
N-(2-chloroethyl)-N'-[3-(2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-3-methoxyShow More⌵

Mol. Formula:
C11H16ClN5O5

M.W.:
333.73

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
125.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA284194

Name:
N-(2-chloroethyl)-N'-[2-(5-fluoro-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C10H13ClFN5O5

M.W.:
337.70

Type:
Small molecule

AlogP:
-0.25

Polar Surface Area:
125.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA30553

Name:
N-(2-chloroethyl)-N'-[3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C11H15ClFN5O4S

M.W.:
367.79

6 activity values

Type:
Small molecule

AlogP:
0.86

Polar Surface Area:
116.63

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA433441

Name:
N-(2-chloroethyl)-N'-[3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C11H15ClFN5O5

M.W.:
351.72

Type:
Small molecule

AlogP:
0.14

Polar Surface Area:
125.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA286734

Name:
N-(2-chloroethyl)-N'-[3-(5-fluoro-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C11H15ClFN5O5

M.W.:
351.72

Type:
Small molecule

AlogP:
0.14

Polar Surface Area:
125.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA30668

Name:
B.39557

Mol. Formula:
C20H22ClFN6O8

M.W.:
528.88

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
192.26

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA31921

Name:
N-(2-chloroethyl)-N'-[3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C14H14ClF2N7O6

M.W.:
449.76

Type:
Small molecule

AlogP:
-0.97

Polar Surface Area:
171.49

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA30317

Name:
N-(2-chloroethyl)-N'-[3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C12H17ClFN5O6

M.W.:
381.75

Type:
Small molecule

AlogP:
-0.49

Polar Surface Area:
146.09

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA432469

Name:
N-(2-chloroethyl)-N'-{2-[1-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C12H17ClFN5O6

M.W.:
381.75

4 activity values

Type:
Small molecule

AlogP:
-0.49

Polar Surface Area:
146.09

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA31417

Name:
N'-[3-tert-butoxy-3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyShow More⌵

Mol. Formula:
C14H21ClFN5O5

M.W.:
393.80

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
125.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA30676

Name:
{[3-({[(2-chloroethyl)(nitroso)amino]carbonyl}amino)-1-(5-fluoro-2,4-dioxo-Show More⌵

Mol. Formula:
C12H15ClFN5O6S

M.W.:
411.80

4 activity values

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
153.93

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA31024

Name:
N-(2-chloroethyl)-N'-[2-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C10H13ClFN5O4S

M.W.:
353.76

6 activity values

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
116.63

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA283506

Name:
N-(2-chloroethyl)-N'-[5-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-Show More⌵

Mol. Formula:
C15H23ClFN5O5

M.W.:
407.83

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
125.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA31034

Name:
4-Chloro-N-(2-dimethylsulfamoyl-ethyl)-2-nitroso-butyramide

Mol. Formula:
C8H16ClN3O4S

M.W.:
285.75