MMsINC Database Search


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MMsINC code: MMs00047238

Type: Neutral
Formula: C₁₆H₁₂ClNO

SMILES:

Clc1cc(nc2c1cc(OC)cc2)-c1ccccc1

InChI:

InChI=1/C16H12ClNO/c1-19-12-7-8-15-13(9-12)14(17)10-16(18-15)11-5-3-2-4-6-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0454 kcal/mol

Physical Properties
Molecular Weight: 269.731 g/mol	logS: -5.15327	SlogP: 4.5638	Reactive groups: 0

Topological Properties
Globularity: 0.00342747	Sterimol/B1: 2.37415	Sterimol/B2: 2.37624	Sterimol/B3: 3.74614
Sterimol/B4: 6.27376	Sterimol/L: 16.3112

Surface and Volume Properties
Accessible surface: 489.051	Positive charged surface: 253.354	Negative charged surface: 224.88	Volume: 254.75
Hydrophobic surface: 458.391	Hydrophilic surface: 30.66

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.