Compounds

Type:
Unknown

AlogP:
2.77

Polar Surface Area:
168.82

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4549198

Name:
Difficidin

Mol. Formula:
C35H51O6P

M.W.:
598.76

3 activity values

Type:
Unknown

AlogP:
9.34

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4743086

Name:
(4R,6R)-4,6-dimethyl-1,2,5-triazepane-3,7-dione

Mol. Formula:
C6H11N3O2

M.W.:
157.17

Type:
Unknown

AlogP:
-1.49

Polar Surface Area:
70.23

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4740555

Name:
(S)-4-methyl-1,2,5-triazepane-3,7-dione

Mol. Formula:
C5H9N3O2

M.W.:
143.15

Type:
Unknown

AlogP:
-1.87

Polar Surface Area:
70.23

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4572828

Name:
4-Chlorospiro[indoline-3,7'-pyrano[5,6-c:5,6-c']di
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Mol. Formula:
C26H12ClNO6

M.W.:
469.84

13 activity values

11 unique targets

Type:
Unknown

AlogP:
4.95

Polar Surface Area:
98.75

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4758239

Name:
(4S,6S)-4,6-dimethyl-1,2,5-triazepane-3,7-dione

Mol. Formula:
C6H11N3O2

M.W.:
157.17

Type:
Unknown

AlogP:
-1.49

Polar Surface Area:
70.23

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4588944

Name:
5-Methylspiro[indoline-3,7'-pyrano[5,6-c:5,6-c']di
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Mol. Formula:
C27H15NO6

M.W.:
449.42

13 activity values

11 unique targets

Type:
Unknown

AlogP:
4.60

Polar Surface Area:
98.75

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4584991

Name:
Bacillaene B

Mol. Formula:
C40H58N2O11

M.W.:
742.91

4 activity values

Type:
Unknown

AlogP:
3.06

Polar Surface Area:
215.11

HBA:
10

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4752742

Name:
(4S,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane
Show More⌵

Mol. Formula:
C9H18N4O2

M.W.:
214.27

Type:
Unknown

AlogP:
-1.38

Polar Surface Area:
96.25

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4466343

Name:
Oxydifficidin

Mol. Formula:
C35H51O7P

M.W.:
614.76

3 activity values

Type:
Unknown

AlogP:
8.31

Polar Surface Area:
113.29

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4097183

Name:
N'-(4-fluorobenzylidene)-4-(1-(prop-2-yn-1-yl)-1H-
Show More⌵

Mol. Formula:
C24H17FN4O

M.W.:
396.43

28 activity values

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
59.28

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4100874

Name:
(S)-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(
Show More⌵

Cas Number:
1446311-56-3

Mol. Formula:
C24H27N5O2

M.W.:
417.51

35 activity values

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
66.88

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4472328

Name:
Spiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene
Show More⌵

Mol. Formula:
C26H13NO6

M.W.:
435.39

23 activity values

11 unique targets

Type:
Unknown

AlogP:
4.29

Polar Surface Area:
98.75

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4081789

Name:
N-(6,8-Dimethylimidazo[1,2-a]pyrazin-2-yl)-4-(4-me
Show More⌵

Mol. Formula:
C20H24N6O

M.W.:
364.45

19 activity values

10 unique targets

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
65.77

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4079209

Name:
3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(4-me
Show More⌵

Mol. Formula:
C22H23N5O2

M.W.:
389.46

38 activity values

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
66.88

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4068264

Name:
Bis(4-aminophenyl)sulfate

Mol. Formula:
C12H12N2O4S

M.W.:
280.31

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
104.64

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3804964

Name:
(4S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(3,5-dime
Show More⌵

Mol. Formula:
C16H18F2N4OS

M.W.:
352.41

3 activity values

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
90.43

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4747975

Name:
(4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane
Show More⌵

Mol. Formula:
C9H18N4O2

M.W.:
214.27

Type:
Unknown

AlogP:
-1.38

Polar Surface Area:
96.25

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4747546

Name:
(4R,6S)-4,6-dimethyl-1,2,5-triazepane-3,7-dione

Mol. Formula:
C6H11N3O2

M.W.:
157.17

Type:
Unknown

AlogP:
-1.49

Polar Surface Area:
70.23

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3741206

Name:
2-(4-(2-Methoxyethyl)piperazine-1-carbonyl)-7-nitr
Show More⌵

Mol. Formula:
C16H17F3N4O5S

M.W.:
434.40

6 activity values