Compounds

ALA158793

Name:
2-Amino-6-[3-(4-butoxy-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-one

Mol. Formula:
C17H23N5O4

M.W.:
361.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
131.95

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA158792

Name:
2-Amino-6-[3-(4-methanesulfonyl-phenoxy)-propylamino]-5-nitroso-3H-pyrimidiShow More⌵

Mol. Formula:
C14H17N5O5S

M.W.:
367.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
156.86

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA159048

Name:
2-Amino-6-[3-(4-nitro-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-one

Mol. Formula:
C13H14N6O5

M.W.:
334.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
165.86

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA157639

Name:
2-Amino-6-[3-(4-methoxy-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-one

Mol. Formula:
C14H17N5O4

M.W.:
319.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
131.95

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA161537

Name:
4-[4-(2-Amino-5-nitroso-6-oxo-1,6-dihydro-pyrimidin-4-ylamino)-butylamino]-Show More⌵

Mol. Formula:
C17H22N6O4

M.W.:
374.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
151.82

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA351829

Name:
4-[4-(2-Amino-5-nitroso-6-oxo-1,6-dihydro-pyrimidin-4-ylamino)-butylamino]-Show More⌵

Mol. Formula:
C15H18N6O4

M.W.:
346.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
162.82

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA161604

Name:
4-[3-(2-Amino-5-nitroso-6-oxo-1,6-dihydro-pyrimidin-4-ylamino)-propoxy]-benShow More⌵

Mol. Formula:
C14H15N5O5

M.W.:
333.30

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.33

Polar Surface Area:
159.76

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA161603

Name:
4-[3-(2-Amino-5-nitroso-6-oxo-1,6-dihydro-pyrimidin-4-ylamino)-propylamino]Show More⌵

Mol. Formula:
C14H16N6O4

M.W.:
332.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
162.82

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA159046

Name:
4-[3-(2-Amino-5-nitroso-6-oxo-1,6-dihydro-pyrimidin-4-ylamino)-propoxy]-benShow More⌵

Mol. Formula:
C16H19N5O5

M.W.:
361.36

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
149.02

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA348892

Name:
2-Amino-5-nitroso-6-[3-(3,4,5-trimethoxy-phenoxy)-propylamino]-3H-pyrimidinShow More⌵

Mol. Formula:
C16H21N5O6

M.W.:
379.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
150.41

HBA:
11

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA158543

Name:
N-{4-[3-(2-Amino-5-nitroso-6-oxo-1,6-dihydro-pyrimidin-4-ylamino)-propoxy]-Show More⌵

Mol. Formula:
C20H22N6O5S

M.W.:
458.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
168.89

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA351250

Name:
2-Amino-6-[3-(3,5-dichloro-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-oShow More⌵

Mol. Formula:
C13H13Cl2N5O3

M.W.:
358.19

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
122.72

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA349775

Name:
2-Amino-6-[3-(2-benzyloxy-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-onShow More⌵

Mol. Formula:
C20H21N5O4

M.W.:
395.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
131.95

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA422884

Name:
2-Amino-6-[3-(4-chloro-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-one

Mol. Formula:
C13H14ClN5O3

M.W.:
323.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
122.72

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA158993

Name:
2-Amino-5-nitroso-6-[3-(4-trifluoromethyl-phenoxy)-propylamino]-3H-pyrimidiShow More⌵

Mol. Formula:
C14H14F3N5O3

M.W.:
357.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
122.72

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA159139

Name:
2-Amino-6-[3-(3,5-dimethoxy-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-Show More⌵

Mol. Formula:
C15H19N5O5

M.W.:
349.35

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
141.18

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA160727

Name:
2-Amino-6-[3-(4-hydroxy-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-one

Mol. Formula:
C13H15N5O4

M.W.:
305.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
142.95

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA161774

Name:
2-Amino-6-[3-(4-benzyloxy-phenoxy)-propylamino]-5-nitroso-3H-pyrimidin-4-onShow More⌵

Mol. Formula:
C20H21N5O4

M.W.:
395.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
131.95

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA140741

Name:
N-[4-(4-Amino-benzenesulfonyl)-phenyl]-formamide

Mol. Formula:
C13H12N2O3S

M.W.:
276.32

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
89.26

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA140628

Name:
3-(4-aminophenylsulfonyl)aniline

Mol. Formula:
C12H12N2O2S

M.W.:
248.31

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
86.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS