MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03390256

Type: Neutral
Formula: C₁₇H₁₇ClN₆O

SMILES:

Clc1nc(nc(n1)NCc1cccnc1)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H17ClN6O/c1-2-25-14-7-5-13(6-8-14)21-17-23-15(18)22-16(24-17)20-11-12-4-3-9-19-10-12/h3-10H,2,11H2,1H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.718247 kcal/mol

Physical Properties
Molecular Weight: 356.817 g/mol	logS: -5.29384	SlogP: 3.9408	Reactive groups: 0

Topological Properties
Globularity: 0.0229546	Sterimol/B1: 3.43294	Sterimol/B2: 3.7512	Sterimol/B3: 4.09405
Sterimol/B4: 5.65633	Sterimol/L: 21.1257

Surface and Volume Properties
Accessible surface: 641.604	Positive charged surface: 408.712	Negative charged surface: 232.892	Volume: 328.125
Hydrophobic surface: 493.624	Hydrophilic surface: 147.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.