MMsINC Database Search


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MMsINC code: MMs00100450

Type: Neutral
Formula: C₁₂H₁₅ClN₃+

SMILES:

Clc1cc2[nH]c([nH+]c2cc1)N1CCCCC1

InChI:

InChI=1/C12H14ClN3/c13-9-4-5-10-11(8-9)15-12(14-10)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.98776 kcal/mol

Physical Properties
Molecular Weight: 236.726 g/mol	logS: -3.79778	SlogP: 2.6257	Reactive groups: 0

Topological Properties
Globularity: 0.0283668	Sterimol/B1: 2.78451	Sterimol/B2: 2.86453	Sterimol/B3: 3.29571
Sterimol/B4: 4.73374	Sterimol/L: 14.7875

Surface and Volume Properties
Accessible surface: 450.146	Positive charged surface: 299.026	Negative charged surface: 151.12	Volume: 226
Hydrophobic surface: 385.005	Hydrophilic surface: 65.141

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

MMs00100451
ASINEX-ZINC00255183