MMsINC Database Search


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MMsINC code: MMs01388180

Type: Neutral
Formula: C₁₆H₁₁Cl₂N

SMILES:

Clc1c(nc2c(cccc2)c1C)-c1ccc(Cl)cc1

InChI:

InChI=1/C16H11Cl2N/c1-10-13-4-2-3-5-14(13)19-16(15(10)18)11-6-8-12(17)9-7-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5098 kcal/mol

Physical Properties
Molecular Weight: 288.177 g/mol	logS: -5.99765	SlogP: 5.51702	Reactive groups: 0

Topological Properties
Globularity: 0.0255185	Sterimol/B1: 2.25824	Sterimol/B2: 2.5444	Sterimol/B3: 3.01891
Sterimol/B4: 7.37081	Sterimol/L: 15.4182

Surface and Volume Properties
Accessible surface: 483.632	Positive charged surface: 208.083	Negative charged surface: 266.459	Volume: 259.25
Hydrophobic surface: 465.179	Hydrophilic surface: 18.453

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.