MMsINC Database Search


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MMsINC code: MMs00138870

Type: Neutral
Formula: C₁₅H₉ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C15H9ClN2O3/c16-10-5-6-13(17-8-10)18-14(19)11-7-9-3-1-2-4-12(9)21-15(11)20/h1-8H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6188 kcal/mol

Physical Properties
Molecular Weight: 300.701 g/mol	logS: -4.56443	SlogP: 2.6761	Reactive groups: 0

Topological Properties
Globularity: 0.00215451	Sterimol/B1: 2.097	Sterimol/B2: 2.50941	Sterimol/B3: 3.00023
Sterimol/B4: 4.97702	Sterimol/L: 17.5103

Surface and Volume Properties
Accessible surface: 502.084	Positive charged surface: 244.416	Negative charged surface: 257.668	Volume: 255.5
Hydrophobic surface: 397.563	Hydrophilic surface: 104.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.