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MMsINC code: MMs00315771

Type: Tautomer
Formula: C₁₂H₁₂ClN₂+

SMILES:

Clc1ccc(cc1)CNc1[nH+]cccc1

InChI:

InChI=1/C12H11ClN2/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h1-8H,9H2,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8574 kcal/mol

Physical Properties
Molecular Weight: 219.695 g/mol	logS: -2.71226	SlogP: 3.0326	Reactive groups: 0

Topological Properties
Globularity: 0.0872761	Sterimol/B1: 2.48098	Sterimol/B2: 3.64432	Sterimol/B3: 3.64753
Sterimol/B4: 4.85839	Sterimol/L: 15.3774

Surface and Volume Properties
Accessible surface: 447.343	Positive charged surface: 256.041	Negative charged surface: 191.302	Volume: 213.5
Hydrophobic surface: 373.749	Hydrophilic surface: 73.594

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

MMs00315770
ASINEX-ZINC04182901