MMsINC Database Search


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MMsINC code: MMs00494367

Type: Neutral
Formula: C₉H₆N₂O₃

SMILES:

Oc1cc([N+](=O)[O-])cc2c1nccc2

InChI:

InChI=1/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7402 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -2.4017	SlogP: 1.8486	Reactive groups: 0

Topological Properties
Globularity: 0.00519213	Sterimol/B1: 2.12758	Sterimol/B2: 2.23998	Sterimol/B3: 3.16465
Sterimol/B4: 5.56749	Sterimol/L: 11.441

Surface and Volume Properties
Accessible surface: 357.58	Positive charged surface: 177.329	Negative charged surface: 174.715	Volume: 160.125
Hydrophobic surface: 205.462	Hydrophilic surface: 152.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.