MMsINC Database Search


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MMsINC code: MMs01728066

Type: Neutral
Formula: C₈H₄ClNO₂

SMILES:

ClN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C8H4ClNO2/c9-10-6-4-2-1-3-5(6)7(11)8(10)12/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.426 kcal/mol

Physical Properties
Molecular Weight: 181.578 g/mol	logS: -2.81193	SlogP: 1.3697	Reactive groups: 0

Topological Properties
Globularity: 2.34546e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09899	Sterimol/B3: 3.64481
Sterimol/B4: 5.21629	Sterimol/L: 10.0751

Surface and Volume Properties
Accessible surface: 331.625	Positive charged surface: 119.106	Negative charged surface: 212.519	Volume: 147
Hydrophobic surface: 231.651	Hydrophilic surface: 99.974

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.