MMsINC Database Search


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MMsINC code: MMs02820214

Type: Neutral
Formula: C₉H₉ClN₂

SMILES:

Clc1cc2n(C)c(nc2cc1)C

InChI:

InChI=1/C9H9ClN2/c1-6-11-8-4-3-7(10)5-9(8)12(6)2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.073 kcal/mol

Physical Properties
Molecular Weight: 180.638 g/mol	logS: -2.42517	SlogP: 2.89432	Reactive groups: 0

Topological Properties
Globularity: 0.025719	Sterimol/B1: 2.10217	Sterimol/B2: 2.51203	Sterimol/B3: 3.09535
Sterimol/B4: 5.02407	Sterimol/L: 11.1882

Surface and Volume Properties
Accessible surface: 368.761	Positive charged surface: 198.043	Negative charged surface: 170.717	Volume: 168.5
Hydrophobic surface: 342.201	Hydrophilic surface: 26.56

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.