MMsINC Database Search


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MMsINC code: MMs03782994

Type: Neutral
Formula: C₇H₅ClNO-

SMILES:

Clc1cccc(O)c1C=[N-]

InChI:

InChI=1/C7H5ClNO/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4653 kcal/mol

Physical Properties
Molecular Weight: 154.576 g/mol	logS: -1.98848	SlogP: 2.0339	Reactive groups: 0

Topological Properties
Globularity: 0.0119541	Sterimol/B1: 2.16599	Sterimol/B2: 2.20343	Sterimol/B3: 3.85094
Sterimol/B4: 5.05996	Sterimol/L: 8.90287

Surface and Volume Properties
Accessible surface: 307.394	Positive charged surface: 123.403	Negative charged surface: 183.99	Volume: 134.625
Hydrophobic surface: 231.053	Hydrophilic surface: 76.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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.