MMsINC Database Search


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MMsINC code: MMs02237745

Type: Neutral
Formula: C₁₀H₁₂ClN₂+

SMILES:

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

InChI:

InChI=1/C10H11ClN2/c1-6(2)10-12-8-4-3-7(11)5-9(8)13-10/h3-6H,1-2H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7143 kcal/mol

Physical Properties
Molecular Weight: 195.673 g/mol	logS: -2.91031	SlogP: 2.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0990245	Sterimol/B1: 2.38349	Sterimol/B2: 3.96761	Sterimol/B3: 4.03093
Sterimol/B4: 4.8952	Sterimol/L: 12.8765

Surface and Volume Properties
Accessible surface: 406.032	Positive charged surface: 238.956	Negative charged surface: 167.076	Volume: 189.25
Hydrophobic surface: 305.269	Hydrophilic surface: 100.763

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

MMs02237746
NCID-ZINC01580073