MMsINC Database Search


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MMsINC code: MMs00509499

Type: Neutral
Formula: C₁₁H₁₀ClN

SMILES:

Clc1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C11H10ClN/c1-7-4-3-5-9-8(2)6-10(12)13-11(7)9/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3273 kcal/mol

Physical Properties
Molecular Weight: 191.661 g/mol	logS: -3.65336	SlogP: 3.50504	Reactive groups: 0

Topological Properties
Globularity: 0.0251074	Sterimol/B1: 2.51235	Sterimol/B2: 2.51254	Sterimol/B3: 5.15873
Sterimol/B4: 5.71029	Sterimol/L: 10.7267

Surface and Volume Properties
Accessible surface: 385.064	Positive charged surface: 186.656	Negative charged surface: 193.098	Volume: 186.75
Hydrophobic surface: 363.773	Hydrophilic surface: 21.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.