Compounds

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4632937

Name:
NA

Mol. Formula:
C161H241ClN38O36

M.W.:
3320.38

3 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4104384

Name:
3-benzylisoxazol-5(4H)-one

Mol. Formula:
C10H9NO2

M.W.:
175.19

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
38.66

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4102956

Name:
5-(4-chlorophenyl)-1,3,4-oxadiazol-2(3H)-one

Mol. Formula:
C8H5ClN2O2

M.W.:
196.59

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
58.89

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA4101877

Name:
N-(1-isopentyl-4-oxo-4,5-dihydro-1H-1,2,3-triazol-5-yl)acetamide

Mol. Formula:
C9H16N4O2

M.W.:
212.25

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
74.13

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4100027

Name:
5-isopentyl-1,3,4-oxadiazol-2(3H)-one

Mol. Formula:
C7H12N2O2

M.W.:
156.18

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
58.89

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

5-Phenyl-3-isoxazolol

Name:
5-phenylisoxazol-3(2H)-one

Mol. Formula:
C9H7NO2

M.W.:
161.16

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
46.00

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA4098559

Name:
N-(1-isopentyl-4-oxo-4,5-dihydro-1H-1,2,3-triazol-5-yl)isonicotinamide

Mol. Formula:
C13H17N5O2

M.W.:
275.31

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
87.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4098182

Name:
1-(2-chlorophenyl)-1H-1,2,3-triazol-4(5H)-one

Mol. Formula:
C8H6ClN3O

M.W.:
195.61

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
45.03

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA4095207

Name:
3-isopentyl-1,2,4-oxadiazol-5(4H)-one

Mol. Formula:
C7H12N2O2

M.W.:
156.19

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
58.89

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA4094813

Name:
1-isopentyl-5-methyl-1H-1,2,3-triazol-4(5H)-one

Mol. Formula:
C8H15N3O

M.W.:
169.23

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
45.03

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4094145

Name:
1-isopentyl-4-oxo-4,5-dihydro-1H-1,2,3-triazole-5-carboxamide

Mol. Formula:
C8H14N4O2

M.W.:
198.23

Type:
Small molecule

AlogP:
0.10

Polar Surface Area:
88.12

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4091656

Name:
1-isopentyl-N-(6-methylpyridin-2-yl)-4-oxo-4,5-dihydro-1H-1,2,3-triazole-5-Show More⌵

Mol. Formula:
C14H19N5O2

M.W.:
289.34

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
87.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4090467

Name:
1-(4-chlorophenyl)-1H-1,2,3-triazol-4(5H)-one

Mol. Formula:
C8H6ClN3O

M.W.:
195.61

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
45.03

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA4089882

Name:
3-(4-chlorophenyl)isoxazol-5(4H)-one

Mol. Formula:
C9H6ClNO2

M.W.:
195.60

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
38.66

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4088407

Name:
3-(3-chlorophenyl)-1,2,4-oxadiazol-5(4H)-one

Mol. Formula:
C8H5ClN2O2

M.W.:
196.59

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
58.89

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA4086366

Name:
5-ethyl-1-isopentyl-1H-1,2,3-triazol-4(5H)-one

Mol. Formula:
C9H17N3O

M.W.:
183.25

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
45.03

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

5-(3-Chlorophenyl)-3H-1,3,4-oxadiazol-2-one

Name:
5-(3-chlorophenyl)-1,3,4-oxadiazol-2(3H)-one

Mol. Formula:
C8H5ClN2O2

M.W.:
196.59

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
58.89

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA4083880

Name:
1-isopentyl-4-oxo-N-(pyridin-4-yl)-4,5-dihydro-1H-1,2,3-triazole-5-carboxamShow More⌵

Mol. Formula:
C13H17N5O2

M.W.:
275.31

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
87.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4083719

Name:
5-benzyl-1,3,4-oxadiazol-2(3H)-one

Mol. Formula:
C9H8N2O2

M.W.:
176.18