Type:
---AlogP:
4.02Polar Surface Area:
82.18HBA:
6HBD:
3#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.49DETAILS
ALA5274823Name:
9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-2-ium bromideMol. Formula:
C28H26BrClN2M.W.:
505.89Type:
---AlogP:
7.25Polar Surface Area:
8.81HBA:
1HBD:
---#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.25DETAILS
ALA3604461Name:
(1-Adamantan-1-yl-ethyl)-(5-morpholin-4-yl-2-nitro-phenyl)-amineMol. Formula:
C22H31N3O3M.W.:
385.51Type:
Small moleculeAlogP:
4.45Polar Surface Area:
67.64HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.60DETAILS
Type:
Small moleculeAlogP:
5.07Polar Surface Area:
98.54HBA:
6HBD:
1#RO5 Violations:
1#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.40DETAILS
ALA3604459Name:
4-((6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl)benzenesulfinamideMol. Formula:
C11H10N4O3SM.W.:
278.29Type:
Small moleculeAlogP:
1.48Polar Surface Area:
126.89HBA:
6HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.58DETAILS-
Type:
Small moleculeAlogP:
3.27Polar Surface Area:
106.75HBA:
8HBD:
3#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.67DETAILS -
Type:
Small moleculeAlogP:
4.88Polar Surface Area:
102.49HBA:
8HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.53DETAILS -
Type:
Small moleculeAlogP:
4.64Polar Surface Area:
122.80HBA:
8HBD:
2#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.56DETAILS -
Type:
Small moleculeAlogP:
2.22Polar Surface Area:
165.81HBA:
9HBD:
4#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.30DETAILS - ALA2296294
Name:
4-(4-amino-6-ethoxy-5-nitrosopyrimidin-2-ylamino)benzenesulfonamideMol. Formula:
C12H14N6O4SM.W.:
338.35Type:
Small moleculeAlogP:
1.25Polar Surface Area:
162.65HBA:
9HBD:
3#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.66DETAILS -
Type:
Small moleculeAlogP:
2.22Polar Surface Area:
150.29HBA:
8HBD:
3#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.59DETAILS -
Type:
Small moleculeAlogP:
4.23Polar Surface Area:
126.28HBA:
8HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.70DETAILS - ALA2296291
Name:
(R)-4-(4-sec-butoxy-5-formylpyrimidin-2-ylamino)benzenesulfonamideMol. Formula:
C15H18N4O4SM.W.:
350.40Type:
Small moleculeAlogP:
1.86Polar Surface Area:
124.27HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.73DETAILS -
Type:
Small moleculeAlogP:
4.61Polar Surface Area:
113.85HBA:
8HBD:
1#RO5 Violations:
---#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.53DETAILS - ALA2296289
Name:
4-(4-amino-6-ethoxy-5-formylpyrimidin-2-ylamino)benzenesulfonamideMol. Formula:
C13H15N5O4SM.W.:
337.36Type:
Small moleculeAlogP:
0.66Polar Surface Area:
150.29HBA:
8HBD:
3#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.65DETAILS - ALA2296288
Name:
(3-(4-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-ylamino)phenyl)methanolMol. Formula:
C18H22N4O3M.W.:
342.40Type:
Small moleculeAlogP:
4.07Polar Surface Area:
96.70HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.74DETAILS - ALA2296287
Name:
4-(4-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-ylamino)benzamideMol. Formula:
C18H21N5O3M.W.:
355.40Type:
Small moleculeAlogP:
3.68Polar Surface Area:
119.56HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.73DETAILS - ALA2296286
Name:
4-(4-amino-5-formyl-6-isopropoxypyrimidin-2-ylamino)benzenesulfonamideMol. Formula:
C14H17N5O4SM.W.:
351.39Type:
Small moleculeAlogP:
1.05Polar Surface Area:
150.29HBA:
8HBD:
3#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.65DETAILS -
Type:
Small moleculeAlogP:
4.83Polar Surface Area:
135.53HBA:
10HBD:
2#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.42DETAILS -
Type:
Small moleculeAlogP:
4.03Polar Surface Area:
131.87HBA:
9HBD:
2#RO5 Violations:
---#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.49DETAILS
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