MMsINC Database Search


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MMsINC code: MMs02121982

Type: Neutral
Formula: C₁₀H₉ClN₂

SMILES:

Clc1ncc(cc1)Cn1cccc1

InChI:

InChI=1/C10H9ClN2/c11-10-4-3-9(7-12-10)8-13-5-1-2-6-13/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5405 kcal/mol

Physical Properties
Molecular Weight: 192.649 g/mol	logS: -1.27742	SlogP: 2.8512	Reactive groups: 0

Topological Properties
Globularity: 0.161031	Sterimol/B1: 2.74356	Sterimol/B2: 2.95587	Sterimol/B3: 4.36428
Sterimol/B4: 4.66839	Sterimol/L: 12.102

Surface and Volume Properties
Accessible surface: 389.393	Positive charged surface: 189.54	Negative charged surface: 199.853	Volume: 181.75
Hydrophobic surface: 325.97	Hydrophilic surface: 63.423

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.