MMsINC Database Search


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MMsINC code: MMs00052394

Type: Neutral
Formula: C₁₂H₈ClNO₂

SMILES:

ClC(=O)c1cccnc1Oc1ccccc1

InChI:

InChI=1/C12H8ClNO2/c13-11(15)10-7-4-8-14-12(10)16-9-5-2-1-3-6-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3959 kcal/mol

Physical Properties
Molecular Weight: 233.654 g/mol	logS: -3.34686	SlogP: 3.2529	Reactive groups: 1

Topological Properties
Globularity: 0.107273	Sterimol/B1: 3.37643	Sterimol/B2: 3.4082	Sterimol/B3: 4.19178
Sterimol/B4: 4.84943	Sterimol/L: 12.7564

Surface and Volume Properties
Accessible surface: 427.417	Positive charged surface: 215.094	Negative charged surface: 212.322	Volume: 208.625
Hydrophobic surface: 310.064	Hydrophilic surface: 117.353

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.