Compounds

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA3276275

Name:
3-(1H-pyrazol-4-yl)propan-1-ol

Mol. Formula:
C6H10N2O

M.W.:
126.16

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

2-(1H-Pyrazol-4-yl)ethanol

Name:
2-(1H-pyrazol-4-yl)ethanol

Mol. Formula:
C5H8N2O

M.W.:
112.13

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA3276273

Name:
4-(chloromethyl)-1H-pyrazole

Mol. Formula:
C4H5ClN2

M.W.:
116.55

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

(1H-pyrazol-4-yl)methanol

Name:
(1H-pyrazol-4-yl)methanol

Mol. Formula:
C4H6N2O

M.W.:
98.11

Type:
Small molecule

AlogP:
-0.10

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

1-(1H-pyrazol-3-yl)ethan-1-one

Name:
1-(1H-pyrazol-3-yl)ethanone

Mol. Formula:
C5H6N2O

M.W.:
110.12

14 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.61

Polar Surface Area:
45.75

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA3275950

Name:
3-(3-chloropropyl)-1H-pyrazole

Mol. Formula:
C6H9ClN2

M.W.:
144.61

6 activity values

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA3275949

Name:
3-(1H-pyrazol-3-yl)propan-1-ol

Mol. Formula:
C6H10N2O

M.W.:
126.16

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

5-(2-chloroethyl)-1H-pyrazole

Name:
3-(2-chloroethyl)-1H-pyrazole

Mol. Formula:
C5H7ClN2

M.W.:
130.58

6 activity values

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

2-(1H-Pyrazol-3-Yl)Ethan-1-Ol

Name:
2-(1H-pyrazol-3-yl)ethanol

Mol. Formula:
C5H8N2O

M.W.:
112.13

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA3275946

Name:
3-(chloromethyl)-1H-pyrazole

Mol. Formula:
C4H5ClN2

M.W.:
116.55

4 activity values

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

1H-pyrazol-3-ylmethanol

Name:
(1H-pyrazol-3-yl)methanol

Mol. Formula:
C4H6N2O

M.W.:
98.11

Type:
Small molecule

AlogP:
-0.10

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

3-Methylpyrazole

Name:
3-methyl-pyrazole

Mol. Formula:
C4H6N2

M.W.:
82.11

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.49

DETAILS

ALA3144046

Name:
6-(beta-D-Ribofuranosyl)picolinamide-(5'-5'')-adenosine pyrophosphate

Mol. Formula:
C21H27N7O14P2

M.W.:
663.43

Type:
Small molecule

AlogP:
-2.37

Polar Surface Area:
327.27

HBA:
18

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA1161259

Name:
5-(6-Amino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-sulfoniShow More⌵

Mol. Formula:
C10H13N5O6S

M.W.:
331.31

Type:
Small molecule

AlogP:
-2.08

Polar Surface Area:
173.68

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1161257

Name:
2-(6-Amino-purin-9-yl)-ethanesulfonic acid anion

Mol. Formula:
C7H9N5O3S

M.W.:
243.25

Type:
Small molecule

AlogP:
-0.70

Polar Surface Area:
123.99

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1161249

Name:
3-(6-Amino-purin-9-yl)-propane-1-sulfonic acid anion

Mol. Formula:
C8H11N5O3S

M.W.:
257.27

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
123.99

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA608749

Name:
Phosphoric acid 5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmShow More⌵

Mol. Formula:
C11H16N5O7P

M.W.:
361.25

Type:
Small molecule

AlogP:
-1.21

Polar Surface Area:
175.07

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA608163

Name:
[5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl]-methanesulfoniShow More⌵

Mol. Formula:
C10H13N5O6S

M.W.:
331.31