MMsINC Database Search


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MMsINC code: MMs02613783

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1ccc(cc1)-c1cn(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C16H13ClN2/c1-12-2-8-16(9-3-12)19-11-14(10-18-19)13-4-6-15(17)7-5-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5634 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -5.17338	SlogP: 4.50112	Reactive groups: 0

Topological Properties
Globularity: 0.00294282	Sterimol/B1: 2.10397	Sterimol/B2: 2.51217	Sterimol/B3: 3.58785
Sterimol/B4: 5.02861	Sterimol/L: 17.3877

Surface and Volume Properties
Accessible surface: 506.269	Positive charged surface: 233.474	Negative charged surface: 272.795	Volume: 260.625
Hydrophobic surface: 477.595	Hydrophilic surface: 28.674

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.