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MMsINC code: MMs01582486

Type: Tautomer
Formula: C₁₅H₁₃ClN₄

SMILES:

Clc1ccccc1/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C15H13ClN4/c1-10(11-6-2-3-7-12(11)16)19-20-15-17-13-8-4-5-9-14(13)18-15/h2-9H,1H3,(H2,17,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5003 kcal/mol

Physical Properties
Molecular Weight: 284.75 g/mol	logS: -5.0688	SlogP: 4.0524	Reactive groups: 0

Topological Properties
Globularity: 0.00289554	Sterimol/B1: 1.969	Sterimol/B2: 2.09912	Sterimol/B3: 2.51208
Sterimol/B4: 7.18352	Sterimol/L: 16.5761

Surface and Volume Properties
Accessible surface: 508.045	Positive charged surface: 278.553	Negative charged surface: 229.492	Volume: 262.875
Hydrophobic surface: 433.015	Hydrophilic surface: 75.03

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01582485
ENAMINE-ZINC05070700