MMsINC Database Search


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MMsINC code: MMs03761044

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO

SMILES:

Clc1cc(nc2c1cc(OC)cc2)-c1ccc(Cl)cc1

InChI:

InChI=1/C16H11Cl2NO/c1-20-12-6-7-15-13(8-12)14(18)9-16(19-15)10-2-4-11(17)5-3-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7383 kcal/mol

Physical Properties
Molecular Weight: 304.176 g/mol	logS: -5.88756	SlogP: 5.2172	Reactive groups: 0

Topological Properties
Globularity: 0.00336388	Sterimol/B1: 2.37475	Sterimol/B2: 2.37535	Sterimol/B3: 3.69817
Sterimol/B4: 6.29602	Sterimol/L: 17.5093

Surface and Volume Properties
Accessible surface: 517.365	Positive charged surface: 230.147	Negative charged surface: 276.147	Volume: 270.125
Hydrophobic surface: 486.364	Hydrophilic surface: 31.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.