MMsINC Database Search


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MMsINC code: MMs01222722

Type: Neutral
Formula: C₁₀H₆ClNO

SMILES:

Clc1nc2c(cc1C=O)cccc2

InChI:

InChI=1/C10H6ClNO/c11-10-8(6-13)5-7-3-1-2-4-9(7)12-10/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4444 kcal/mol

Physical Properties
Molecular Weight: 191.617 g/mol	logS: -3.02508	SlogP: 2.7007	Reactive groups: 1

Topological Properties
Globularity: 1.2506e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09828	Sterimol/B3: 3.0755
Sterimol/B4: 5.32058	Sterimol/L: 11.4731

Surface and Volume Properties
Accessible surface: 359.876	Positive charged surface: 167.286	Negative charged surface: 187.055	Volume: 169.25
Hydrophobic surface: 279.514	Hydrophilic surface: 80.362

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.