Type:
Small moleculeAlogP:
3.63Polar Surface Area:
97.88HBA:
8HBD:
1#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.55DETAILS
ALA254618Name:
6-(3,4-dichlorobenzylamino)-9-(3-methoxypropyl)-9H-purine-2-carbonitrileMol. Formula:
C17H16Cl2N6OM.W.:
391.26Type:
Small moleculeAlogP:
3.65Polar Surface Area:
88.65HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.62DETAILS
Type:
Small moleculeAlogP:
3.24Polar Surface Area:
97.88HBA:
8HBD:
1#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.45DETAILS
ALA400542Name:
6-(3,4-dichlorobenzylamino)-9-(5-hydroxypentyl)-9H-purine-2-carbonitrileMol. Formula:
C18H18Cl2N6OM.W.:
405.29Type:
Small moleculeAlogP:
3.78Polar Surface Area:
99.65HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.55DETAILS
Type:
Small moleculeAlogP:
1.97Polar Surface Area:
119.88HBA:
8HBD:
3#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.59DETAILS- ALA254412
Name:
6-(3,4-dichlorobenzylamino)-9-(3-hydroxypropyl)-9H-purine-2-carbonitrileMol. Formula:
C16H14Cl2N6OM.W.:
377.24Type:
Small moleculeAlogP:
3.00Polar Surface Area:
99.65HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.69DETAILS - ALA400664
Name:
6-(3,4-dichlorobenzylamino)-9-benzyl-9H-purine-2-carbonitrileMol. Formula:
C20H14Cl2N6M.W.:
409.28Type:
Small moleculeAlogP:
4.67Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.52DETAILS - ALA255038
Name:
6-(3,4-dichlorobenzylamino)-9-butyl-9H-purine-2-carbonitrileMol. Formula:
C17H16Cl2N6M.W.:
375.26Type:
Small moleculeAlogP:
4.42Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.69DETAILS - ALA400663
Name:
6-(3,4-dichlorobenzylamino)-9-(2-hydroxyethyl)-9H-purine-2-carbonitrileMol. Formula:
C15H12Cl2N6OM.W.:
363.21Type:
Small moleculeAlogP:
2.61Polar Surface Area:
99.65HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.72DETAILS - ALA254828
Name:
6-(4-bromobenzylamino)-9-(3-phenylpropyl)-9H-purine-2-carbonitrileMol. Formula:
C22H19BrN6M.W.:
447.34Type:
Small moleculeAlogP:
4.71Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.44DETAILS - ALA436637
Name:
6-(4-bromobenzylamino)-9-benzyl-9H-purine-2-carbonitrileMol. Formula:
C20H15BrN6M.W.:
419.29Type:
Small moleculeAlogP:
4.12Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.53DETAILS - ALA254827
Name:
6-(4-bromobenzylamino)-9-butyl-9H-purine-2-carbonitrileMol. Formula:
C17H17BrN6M.W.:
385.27Type:
Small moleculeAlogP:
3.87Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.70DETAILS -
Type:
Small moleculeAlogP:
5.03Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.47DETAILS - ALA252121
Name:
6-(4-chlorobenzylamino)-9-(4-methoxybenzyl)-9H-purine-2-carbonitrileMol. Formula:
C21H17ClN6OM.W.:
404.86Type:
Small moleculeAlogP:
4.02Polar Surface Area:
88.65HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.52DETAILS - ALA398505
Name:
6-(4-chlorobenzylamino)-9-(4-hydroxybutyl)-9H-purine-2-carbonitrileMol. Formula:
C17H17ClN6OM.W.:
356.82Type:
Small moleculeAlogP:
2.74Polar Surface Area:
99.65HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.63DETAILS - ALA252934
Name:
6-(4-chlorobenzylamino)-9-(3-hydroxypropyl)-9H-purine-2-carbonitrileMol. Formula:
C16H15ClN6OM.W.:
342.79Type:
Small moleculeAlogP:
2.35Polar Surface Area:
99.65HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.71DETAILS - ALA398504
Name:
6-(4-chlorobenzylamino)-9-(pyridin-3-ylmethyl)-9H-purine-2-carbonitrileMol. Formula:
C19H14ClN7M.W.:
375.82Type:
Small moleculeAlogP:
3.41Polar Surface Area:
92.31HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.57DETAILS - ALA251923
Name:
6-(4-fluorobenzylamino)-9-benzyl-9H-purine-2-carbonitrileMol. Formula:
C20H15FN6M.W.:
358.38Type:
Small moleculeAlogP:
3.50Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.59DETAILS - ALA399027
Name:
6-(4-fluorobenzylamino)-9-butyl-9H-purine-2-carbonitrileMol. Formula:
C17H17FN6M.W.:
324.36Type:
Small moleculeAlogP:
3.25Polar Surface Area:
79.42HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.75DETAILS - ALA252729
Name:
6-(4-fluorobenzylamino)-9-(4-hydroxybutyl)-9H-purine-2-carbonitrileMol. Formula:
C17H17FN6OM.W.:
340.36Type:
Small moleculeAlogP:
2.22Polar Surface Area:
99.65HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.64DETAILS
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