MMsINC Database Search


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MMsINC code: MMs01964343

Type: Tautomer
Formula: C₁₇H₁₅ClN₆

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2-n1ccnc1CC

InChI:

InChI=1/C17H15ClN6/c1-2-15-19-7-8-23(15)16-14-9-22-24(17(14)21-11-20-16)10-12-3-5-13(18)6-4-12/h3-9,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2755 kcal/mol

Physical Properties
Molecular Weight: 338.802 g/mol	logS: -4.55857	SlogP: 3.54247	Reactive groups: 0

Topological Properties
Globularity: 0.102823	Sterimol/B1: 3.02275	Sterimol/B2: 3.28377	Sterimol/B3: 5.27459
Sterimol/B4: 6.29664	Sterimol/L: 16.1117

Surface and Volume Properties
Accessible surface: 574.525	Positive charged surface: 361.869	Negative charged surface: 209.14	Volume: 312.25
Hydrophobic surface: 455.173	Hydrophilic surface: 119.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01964342
IBS-ZINC06665363