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MMsINC code: MMs01582485

Type: Neutral
Formula: C₁₅H₁₄ClN₄+

SMILES:

Clc1ccccc1/C(=N\Nc1[nH+]c2c([nH]1)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)/p+1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1466 kcal/mol

Physical Properties
Molecular Weight: 285.758 g/mol	logS: -5.04441	SlogP: 3.4715	Reactive groups: 0

Topological Properties
Globularity: 0.0334587	Sterimol/B1: 2.08836	Sterimol/B2: 3.67126	Sterimol/B3: 3.67177
Sterimol/B4: 6.75425	Sterimol/L: 16.0827

Surface and Volume Properties
Accessible surface: 524.217	Positive charged surface: 300.087	Negative charged surface: 224.13	Volume: 270
Hydrophobic surface: 432.366	Hydrophilic surface: 91.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules

MMs01582486
ENAMINE-ZINC05070700