Compounds

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
29.02

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA1082615

Name:
(1R,4R)-2-methyl-5-(6-phenylpyridazin-3-yl)-2,5-di
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Mol. Formula:
C16H18N4

M.W.:
266.35

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
32.26

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1083281

Name:
(1S,4S)-2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-5-
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Mol. Formula:
C17H21IN4

M.W.:
408.29

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
29.02

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA1083280

Name:
(1S,4S)-2-(6-phenylpyridazin-3-yl)-2,5-diazabicycl
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Mol. Formula:
C15H16N4

M.W.:
252.32

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA1083279

Name:
(1S,4S)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-5-
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Mol. Formula:
C11H16ClIN4

M.W.:
366.63

Type:
Small molecule

AlogP:
1.17

Polar Surface Area:
29.02

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA1083278

Name:
(1R,4R)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-di
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Mol. Formula:
C10H13ClN4

M.W.:
224.69

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
32.26

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1083029

Name:
(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-di
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Cas Number:
286943-07-5

Mol. Formula:
C10H13ClN4

M.W.:
224.69

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
32.26

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1083028

Name:
(1R,4R)-2-(6-chloropyridazin-3-yl)-2,5-diazabicycl
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Mol. Formula:
C9H11ClN4

M.W.:
210.67

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1083027

Name:
(1S,4S)-2-(6-chloropyridazin-3-yl)-2,5-diazabicycl
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Mol. Formula:
C9H11ClN4

M.W.:
210.67

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1084012

Name:
5-bromocytisine

Cas Number:
207390-16-7

Mol. Formula:
C11H13BrN2O

M.W.:
269.14

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
34.03

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA1084011

Name:
3,5-dibromocytisine

Cas Number:
31954-92-4

Mol. Formula:
C11H12Br2N2O

M.W.:
348.04

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
34.03

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1083905

Name:
3-bromo-N-methylcytisine

Cas Number:
207391-02-4

Mol. Formula:
C12H15BrN2O

M.W.:
283.17

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
25.24

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA4781983

Name:
(-)-Isoanatabine

Mol. Formula:
C10H12N2

M.W.:
160.22

3 activity values

Type:
Unknown

AlogP:
1.67

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA4556523

Name:
5-(3,6-Diazabicyclo[3.1.1]heptane-3-yl)-N-(2,4-dif
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Mol. Formula:
C17H16F2N4O

M.W.:
330.34

Type:
Unknown

AlogP:
2.16

Polar Surface Area:
57.26

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA4798987

Name:
(+)-Isoanatabine

Mol. Formula:
C10H12N2

M.W.:
160.22

3 activity values

Type:
Unknown

AlogP:
1.67

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA4532589

Name:
5-(3,6-Diazabicyclo[3.1.1]heptane-3-yl)-N-(3-metho
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Mol. Formula:
C18H20N4O2

M.W.:
324.38

9 activity values

5 unique targets

Type:
Unknown

AlogP:
1.89

Polar Surface Area:
66.49

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA4530364

Name:
5-(3,6-Diazabicyclo[3.1.1]heptane-3-yl)-N-(3,5-dim
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Mol. Formula:
C19H22N4O3

M.W.:
354.41

Type:
Unknown

AlogP:
1.90

Polar Surface Area:
75.72

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4476500

Name:
5-(3,6-Diazabicyclo[3.1.1]heptane-3-yl)-N-(3-ethyl
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Mol. Formula:
C19H22N4O

M.W.:
322.41

Type:
Unknown

AlogP:
2.45

Polar Surface Area:
57.26

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA4543232

Name:
(5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-y
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Mol. Formula:
C20H22N4O

M.W.:
334.42