MMsINC Database Search


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MMsINC code: MMs00006568

Type: Neutral
Formula: C₈H₆N₂O₂

SMILES:

O=[N+]([O-])c1cc2[nH]ccc2cc1

InChI:

InChI=1/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7445 kcal/mol

Physical Properties
Molecular Weight: 162.148 g/mol	logS: -2.46501	SlogP: 2.0761	Reactive groups: 0

Topological Properties
Globularity: 1.98673e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09892	Sterimol/B3: 2.54153
Sterimol/B4: 5.26359	Sterimol/L: 11.2189

Surface and Volume Properties
Accessible surface: 329.716	Positive charged surface: 136.434	Negative charged surface: 186.897	Volume: 141.625
Hydrophobic surface: 194.75	Hydrophilic surface: 134.966

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

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Ions/Tautomers related molecules: no related molecules available.