Compounds

Type:
Unknown

AlogP:
-1.14

Polar Surface Area:
52.04

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.34

DETAILS

ALA4642938

Name:
Ximelagatran

Mol. Formula:
C24H35N5O5

M.W.:
473.57

Type:
Unknown

AlogP:
1.45

Polar Surface Area:
137.56

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

Senecivernine N-Oxide

Name:
Senecivernine N-Oxide

Mol. Formula:
C18H25NO6

M.W.:
351.40

Type:
Unknown

AlogP:
1.06

Polar Surface Area:
95.89

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3542327

Name:
NAM N-oxide

Mol. Formula:
C6H6N2O2

M.W.:
138.13

Type:
Small molecule

AlogP:
-0.58

Polar Surface Area:
70.03

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

4-(N-nitrosomethylamino)-1-(3-pyridyl)-1-butanone

Name:
4-[Methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

Mol. Formula:
C10H13N3O2

M.W.:
207.23

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
62.63

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA460304

Name:
4-(3-{4-[amino(hydroxyimino)methyl]phenyl}triaz-1-enyl)-N'-hydroxybenzenecaShow More⌵

Mol. Formula:
C14H15N7O2

M.W.:
313.32

2 activity values

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
153.97

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA461553

Name:
pentamidine DAO

Mol. Formula:
C19H24N4O4

M.W.:
372.43

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
135.68

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA513625

Name:
4-[(5-{4-[amino(hydroxyimino)methyl]phenoxy}pentyl)oxy]benzenecarboximidamiShow More⌵

Mol. Formula:
C19H24N4O3

M.W.:
356.43

1 activity values

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
126.94

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA461518

Name:
N'-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxamidine

Mol. Formula:
C10H13N3O

M.W.:
191.23

1 activity values

Type:
Small molecule

AlogP:
0.75

Polar Surface Area:
61.85

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA461343

Name:
2-(2,6-dichlorobenzylidene)-N'-hydroxyhydrazinecarboximidamide

Mol. Formula:
C8H8Cl2N4O

M.W.:
247.09

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
80.50

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

N-Hydroxy Melagatran

Name:
2-((R)-2-((S)-2-((4-(N'-hydroxycarbamimidoyl)benzyl)carbamoyl)azetidin-1-ylShow More⌵

Mol. Formula:
C22H31N5O5

M.W.:
445.52

1 activity values