MMsINC Database Search


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MMsINC code: MMs00022058

Type: Neutral
Formula: C₁₀H₆ClNO₂

SMILES:

ClC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H6ClNO2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3656 kcal/mol

Physical Properties
Molecular Weight: 207.616 g/mol	logS: -3.13228	SlogP: 2.3815	Reactive groups: 1

Topological Properties
Globularity: 1.05501e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0991	Sterimol/B3: 2.44819
Sterimol/B4: 5.66544	Sterimol/L: 12.6691

Surface and Volume Properties
Accessible surface: 373.083	Positive charged surface: 140.774	Negative charged surface: 226.466	Volume: 177
Hydrophobic surface: 186.307	Hydrophilic surface: 186.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.