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MMsINC code: MMs01352713

Type: Neutral
Formula: C₁₂H₁₂ClN₂+

SMILES:

Clc1[nH+]c(NCc2ccccc2)ccc1

InChI:

InChI=1/C12H11ClN2/c13-11-7-4-8-12(15-11)14-9-10-5-2-1-3-6-10/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)=27.4614 kcal/mol

Physical Properties
Molecular Weight: 219.695 g/mol	logS: -3.02352	SlogP: 3.0326	Reactive groups: 0

Topological Properties
Globularity: 0.0881133	Sterimol/B1: 3.64459	Sterimol/B2: 3.64686	Sterimol/B3: 3.98823
Sterimol/B4: 4.40787	Sterimol/L: 14.2099

Surface and Volume Properties
Accessible surface: 447.408	Positive charged surface: 235.338	Negative charged surface: 212.07	Volume: 216
Hydrophobic surface: 391.364	Hydrophilic surface: 56.044

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

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Ions/Tautomers related molecules

MMs01352714
ENAMINE-ZINC03289848