MMsINC Database Search


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MMsINC code: MMs00497433

Type: Neutral
Formula: C₁₃H₈N₂O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C13H8N2O2/c16-12-9-5-1-2-6-10(9)13(17)15(12)11-7-3-4-8-14-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8336 kcal/mol

Physical Properties
Molecular Weight: 224.219 g/mol	logS: -2.81171	SlogP: 1.8822	Reactive groups: 0

Topological Properties
Globularity: 0.000341339	Sterimol/B1: 2.14945	Sterimol/B2: 2.17875	Sterimol/B3: 3.24482
Sterimol/B4: 4.76522	Sterimol/L: 13.7045

Surface and Volume Properties
Accessible surface: 412.846	Positive charged surface: 231.033	Negative charged surface: 181.813	Volume: 203.125
Hydrophobic surface: 325.355	Hydrophilic surface: 87.491

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.