MMsINC Database Search


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MMsINC code: MMs00005997

Type: Neutral
Formula: C₇H₄ClNO

SMILES:

Clc1cc2ncoc2cc1

InChI:

InChI=1/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9324 kcal/mol

Physical Properties
Molecular Weight: 153.568 g/mol	logS: -2.74918	SlogP: 2.4812	Reactive groups: 0

Topological Properties
Globularity: 2.38117e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09875	Sterimol/B3: 3.19887
Sterimol/B4: 4.70896	Sterimol/L: 10.6386

Surface and Volume Properties
Accessible surface: 304.695	Positive charged surface: 150.162	Negative charged surface: 154.533	Volume: 129.875
Hydrophobic surface: 222.128	Hydrophilic surface: 82.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.