MMsINC Database Search


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MMsINC code: MMs02309625

Type: Neutral
Formula: C₁₀H₁₀ClN

SMILES:

Clc1ccc(N2CC=CC2)cc1

InChI:

InChI=1/C10H10ClN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9476 kcal/mol

Physical Properties
Molecular Weight: 179.65 g/mol	logS: -2.70124	SlogP: 2.7162	Reactive groups: 0

Topological Properties
Globularity: 0.0377123	Sterimol/B1: 2.40856	Sterimol/B2: 2.42163	Sterimol/B3: 2.88817
Sterimol/B4: 4.82566	Sterimol/L: 12.1933

Surface and Volume Properties
Accessible surface: 365.482	Positive charged surface: 188.324	Negative charged surface: 177.158	Volume: 171.875
Hydrophobic surface: 303.462	Hydrophilic surface: 62.02

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