MMsINC Database Search


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MMsINC code: MMs00043540

Type: Neutral
Formula: C₉H₆N₂O₃

SMILES:

o1cncc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-10-6-14-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.388 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -3.38482	SlogP: 2.2498	Reactive groups: 0

Topological Properties
Globularity: 2.58726e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09882	Sterimol/B3: 2.42853
Sterimol/B4: 4.84174	Sterimol/L: 12.6051

Surface and Volume Properties
Accessible surface: 360.443	Positive charged surface: 189.449	Negative charged surface: 170.994	Volume: 164.125
Hydrophobic surface: 209.578	Hydrophilic surface: 150.865

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.