MMsINC Database Search


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MMsINC code: MMs01243719

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1\C=N\c1ccccc1

InChI:

InChI=1/C13H10N2O2/c16-15(17)13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-10H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4297 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -4.09985	SlogP: 3.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0382731	Sterimol/B1: 2.78973	Sterimol/B2: 2.88106	Sterimol/B3: 4.35602
Sterimol/B4: 4.71232	Sterimol/L: 14.1338

Surface and Volume Properties
Accessible surface: 440.601	Positive charged surface: 209.108	Negative charged surface: 231.493	Volume: 213
Hydrophobic surface: 357.366	Hydrophilic surface: 83.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.