MMsINC Database Search


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MMsINC code: MMs00047154

Type: Neutral
Formula: C₉H₆N₂O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1611 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -2.47112	SlogP: 1.8886	Reactive groups: 1

Topological Properties
Globularity: 1.57467e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09834	Sterimol/B3: 3.32194
Sterimol/B4: 5.25652	Sterimol/L: 11.4911

Surface and Volume Properties
Accessible surface: 358.74	Positive charged surface: 152.098	Negative charged surface: 200.831	Volume: 160.5
Hydrophobic surface: 161.667	Hydrophilic surface: 197.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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.