Compounds

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
92.89

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2269821

Name:
3-(2-Chloro-5-thiazolylmethyl)-2-cyanoiminothiazol
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Cas Number:
111988-51-3

Mol. Formula:
C8H7ClN4S2

M.W.:
258.76

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
52.28

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2269820

Name:
N-(2-Chloro-5-thiazolylmethyl)-N'-cyano-N-methylac
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Mol. Formula:
C8H9ClN4S

M.W.:
228.71

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
52.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2269819

Name:
1-(6-Chloro-3-pyridinylmethyl)-3,5-dimethyl-2-nitr
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Mol. Formula:
C11H15ClN6O2

M.W.:
298.73

Type:
Small molecule

AlogP:
0.88

Polar Surface Area:
78.11

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2269818

Name:
N-((2-chlorothiazol-5-yl)methyl)-N-ethyl-N-methyl-
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Mol. Formula:
C9H13ClN4O2S

M.W.:
276.75

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
71.30

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2269817

Name:
N-(1-((2-chlorothiazol-5-yl)methyl)-3,5-dimethyl-1
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Cas Number:
136516-19-3

Mol. Formula:
C9H13ClN6O2S

M.W.:
304.76

Type:
Small molecule

AlogP:
0.94

Polar Surface Area:
78.11

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2252754

Name:
neocnidilide

Cas Number:
4567-33-3

Mol. Formula:
C12H18O2

M.W.:
194.27

5 activity values

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA2252753

Name:
cnidilide

Cas Number:
3674-03-1

Mol. Formula:
C12H18O2

M.W.:
194.27

5 activity values

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.51

DETAILS

ALA2229777

Name:
2-(2-(nitromethylene)imidazolidin-1-yl)ethyl aceta
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Mol. Formula:
C8H13N3O4

M.W.:
215.21

Type:
Small molecule

AlogP:
-0.47

Polar Surface Area:
84.71

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2229776

Name:
1-(2-methoxyethyl)-2-(nitromethylene)imidazolidine

Mol. Formula:
C7H13N3O3

M.W.:
187.20

Type:
Small molecule

AlogP:
-0.39

Polar Surface Area:
67.64

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2229775

Name:
2-(2-(nitromethylene)imidazolidin-1-yl)ethanol

Mol. Formula:
C6H11N3O3

M.W.:
173.17

Type:
Small molecule

AlogP:
-1.04

Polar Surface Area:
78.64

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2229774

Name:
3-(2-(nitromethylene)imidazolidin-1-yl)propan-1-ol

Mol. Formula:
C7H13N3O3

M.W.:
187.20

Type:
Small molecule

AlogP:
-0.65

Polar Surface Area:
78.64

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2229773

Name:
2-(2-(nitromethylene)imidazolidin-1-yl)ethyl benzo
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Mol. Formula:
C13H15N3O4

M.W.:
277.28

Type:
Small molecule

AlogP:
0.82

Polar Surface Area:
84.71

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2229772

Name:
3-(2-(nitromethylene)imidazolidin-1-yl)propyl acet
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Mol. Formula:
C9H15N3O4

M.W.:
229.24

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
84.71

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2229771

Name:
1-(3-methoxypropyl)-2-(nitromethylene)imidazolidin
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Mol. Formula:
C8H15N3O3

M.W.:
201.23

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
67.64

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2229770

Name:
3-(2-(nitromethylene)imidazolidin-1-yl)propyl benz
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Mol. Formula:
C14H17N3O4

M.W.:
291.31

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
84.71

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2229769

Name:
N-(1-(2-(tetrahydrofuran-2-yl)ethyl)imidazolidin-2
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Mol. Formula:
C9H16N4O3

M.W.:
228.25

Type:
Small molecule

AlogP:
0.01

Polar Surface Area:
80.00

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2229768

Name:
N-(1-(2-(tetrahydro-2H-pyran-2-yl)ethyl)imidazolid
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Mol. Formula:
C10H18N4O3

M.W.:
242.28

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
80.00

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2229767

Name:
N-(1-(furan-3-ylmethyl)imidazolidin-2-ylidene)nitr
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Mol. Formula:
C8H10N4O3

M.W.:
210.19

Type:
Small molecule

AlogP:
0.23

Polar Surface Area:
83.91

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2229766

Name:
N'-cyano-N-methyl-N-((tetrahydrofuran-3-yl)methyl)
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Mol. Formula:
C9H15N3O

M.W.:
181.24