MMsINC Database Search


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MMsINC code: MMs00966160

Type: Neutral
Formula: C₁₃H₈N₂O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0361 kcal/mol

Physical Properties
Molecular Weight: 224.219 g/mol	logS: -2.50045	SlogP: 1.8822	Reactive groups: 0

Topological Properties
Globularity: 5.76426e-07	Sterimol/B1: 2.09758	Sterimol/B2: 2.10225	Sterimol/B3: 3.47608
Sterimol/B4: 4.59894	Sterimol/L: 13.7242

Surface and Volume Properties
Accessible surface: 407.28	Positive charged surface: 235.587	Negative charged surface: 171.693	Volume: 201.625
Hydrophobic surface: 322.02	Hydrophilic surface: 85.26

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.