MMsINC Database Search


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MMsINC code: MMs00007473

Type: Neutral
Formula: C₈H₆ClNO

SMILES:

Clc1cc2nc(oc2cc1)C

InChI:

InChI=1/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0406 kcal/mol

Physical Properties
Molecular Weight: 167.595 g/mol	logS: -2.74147	SlogP: 2.78962	Reactive groups: 0

Topological Properties
Globularity: 0.0144456	Sterimol/B1: 2.09828	Sterimol/B2: 2.51198	Sterimol/B3: 3.83948
Sterimol/B4: 4.07383	Sterimol/L: 11.5074

Surface and Volume Properties
Accessible surface: 343.303	Positive charged surface: 160.574	Negative charged surface: 182.729	Volume: 146.5
Hydrophobic surface: 291.622	Hydrophilic surface: 51.681

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.