Compounds

Type:
Unknown

AlogP:
0.17

Polar Surface Area:
108.43

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4558445

Name:
N-(4'-Aminobutyl)but-3-enamidine

Mol. Formula:
C8H17N3

M.W.:
155.25

Type:
Unknown

AlogP:
0.87

Polar Surface Area:
61.90

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4557528

Name:
N-(4-Aminobutyl)-3-methoxypropionamidine

Mol. Formula:
C8H19N3O

M.W.:
173.26

Type:
Unknown

AlogP:
0.33

Polar Surface Area:
71.13

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4554366

Name:
N-(4-Aminobutyl)-2-methoxyacetamidine

Mol. Formula:
C7H17N3O

M.W.:
159.23

Type:
Unknown

AlogP:
-0.06

Polar Surface Area:
71.13

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4517869

Name:
N-(4-Carboxybutyl)-N'-(2-methoxyethyl)guanidine

Mol. Formula:
C9H19N3O3

M.W.:
217.27

Type:
Unknown

AlogP:
0.00

Polar Surface Area:
94.44

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4572915

Name:
N4-(1-Imino-4-methoxybutyl)-nor-L-ornithine

Mol. Formula:
C9H19N3O3

M.W.:
217.27

6 activity values

Type:
Unknown

AlogP:
-0.22

Polar Surface Area:
108.43

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4582190

Name:
N-(2-Methoxyethyl)-N'-(n-pentyl)guanidine

Mol. Formula:
C9H21N3O

M.W.:
187.29

Type:
Unknown

AlogP:
0.94

Polar Surface Area:
57.14

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4461206

Name:
(S)-2-amino-5-(2-chloroacetimidamido)pentanoic aci
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Mol. Formula:
C7H14ClN3O2

M.W.:
207.66

Type:
Unknown

AlogP:
-0.02

Polar Surface Area:
99.20

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4544147

Name:
N-(4-Aminobutyl)-N'-but-3-enylguanidine

Mol. Formula:
C9H20N4

M.W.:
184.29

Type:
Unknown

AlogP:
0.42

Polar Surface Area:
73.93

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4449638

Name:
N5-(1-Imino-3-methoxypropyl)ornithine

Mol. Formula:
C9H19N3O3

M.W.:
217.27

Type:
Unknown

AlogP:
-0.22

Polar Surface Area:
108.43

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4447189

Name:
N-(4-Aminobutyl)-4-methoxybutyramidine

Mol. Formula:
C9H21N3O

M.W.:
187.29

6 activity values

Type:
Unknown

AlogP:
0.72

Polar Surface Area:
71.13

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4444007

Name:
(S)-2-amino-5-(3-(2-methoxyethyl)guanidino)-N-(met
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Mol. Formula:
C10H23N5O4S

M.W.:
309.39

Type:
Unknown

AlogP:
-2.07

Polar Surface Area:
146.40

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4443195

Name:
N-(2-Methoxyethyl)-N'-(3-methylbutyl)guanidine

Mol. Formula:
C9H21N3O

M.W.:
187.29

Type:
Unknown

AlogP:
0.79

Polar Surface Area:
57.14

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4442120

Name:
N5-(1-Imino-2-methoxyethyl)ornithine

Mol. Formula:
C8H17N3O3

M.W.:
203.24

Type:
Unknown

AlogP:
-0.61

Polar Surface Area:
108.43

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3960681

Name:
N-(3-chloro-2,6-dimethyl-4-oxocyclohexa-2,5-dienyl
Show More⌵

Mol. Formula:
C15H14ClNO3S

M.W.:
323.80

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
63.57

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3923351

Name:
N-(2,6-dimethyl-4-oxocyclohexa-2,5-dienylidene)ben
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Mol. Formula:
C14H13NO3S

M.W.:
275.33

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
63.57

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3913449

Name:
N-(2,3-diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)met
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Mol. Formula:
C15H14BrN3S

M.W.:
348.27

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
30.18

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3677848

Name:
US9011882, Table 1, Compound 19

Mol. Formula:
C17H16ClN3O2S

M.W.:
361.85

2 activity values

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
63.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3677847

Name:
US9011882, Table 1, Compound 18

Mol. Formula:
C13H17N3O3S

M.W.:
295.36

2 activity values

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
73.22

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3677846

Name:
US9011882, Table 1, Compound 17

Cas Number:
902448-66-2

Mol. Formula:
C18H23N3O2S

M.W.:
345.47

2 activity values