MMsINC Database Search


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MMsINC code: MMs01771299

Type: Neutral
Formula: C₁₀H₆ClNO

SMILES:

Clc1cc2nc(ccc2cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0547 kcal/mol

Physical Properties
Molecular Weight: 191.617 g/mol	logS: -2.86674	SlogP: 2.7007	Reactive groups: 1

Topological Properties
Globularity: 1.39947e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 2.90077
Sterimol/B4: 5.33878	Sterimol/L: 11.7957

Surface and Volume Properties
Accessible surface: 365.853	Positive charged surface: 163.177	Negative charged surface: 197.141	Volume: 171.875
Hydrophobic surface: 274.707	Hydrophilic surface: 91.146

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.