MMsINC Database Search


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MMsINC code: MMs02140265

Type: Neutral
Formula: C₈H₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1ncon1

InChI:

InChI=1/C8H5ClN2O/c9-7-3-1-6(2-4-7)8-10-5-12-11-8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6861 kcal/mol

Physical Properties
Molecular Weight: 180.594 g/mol	logS: -4.0862	SlogP: 2.39	Reactive groups: 0

Topological Properties
Globularity: 3.39182e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09966	Sterimol/B3: 2.45529
Sterimol/B4: 4.94547	Sterimol/L: 12.5139

Surface and Volume Properties
Accessible surface: 340.91	Positive charged surface: 156.007	Negative charged surface: 184.904	Volume: 154.5
Hydrophobic surface: 255.37	Hydrophilic surface: 85.54

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.