MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02371725

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O=[N+]([O-])c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C12H8N2O2/c15-14(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-7,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1022 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -4.31169	SlogP: 3.2293	Reactive groups: 0

Topological Properties
Globularity: 8.67835e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09832	Sterimol/B3: 2.89129
Sterimol/B4: 5.78652	Sterimol/L: 13.2733

Surface and Volume Properties
Accessible surface: 399.098	Positive charged surface: 163.347	Negative charged surface: 224.894	Volume: 190.125
Hydrophobic surface: 294.01	Hydrophilic surface: 105.088

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.