MMsINC Database Search


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MMsINC code: MMs01083239

Type: Neutral
Formula: C₁₃H₇ClN₂O₂

SMILES:

Clc1cc2c(cc1)C(=O)N(C2=O)c1cccnc1

InChI:

InChI=1/C13H7ClN2O2/c14-8-3-4-10-11(6-8)13(18)16(12(10)17)9-2-1-5-15-7-9/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7467 kcal/mol

Physical Properties
Molecular Weight: 258.664 g/mol	logS: -3.23474	SlogP: 2.5356	Reactive groups: 0

Topological Properties
Globularity: 6.44823e-07	Sterimol/B1: 2.09757	Sterimol/B2: 2.09889	Sterimol/B3: 2.99996
Sterimol/B4: 5.03857	Sterimol/L: 14.7678

Surface and Volume Properties
Accessible surface: 427.952	Positive charged surface: 214.94	Negative charged surface: 213.012	Volume: 219.625
Hydrophobic surface: 342.13	Hydrophilic surface: 85.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.