MMsINC Database Search


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MMsINC code: MMs01743994

Type: Neutral
Formula: C₇H₆N₂O₂

SMILES:

On1c2c(cc1)c[n+]([O-])cc2

InChI:

InChI=1/C7H6N2O2/c10-8-3-2-7-6(5-8)1-4-9(7)11/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2372 kcal/mol

Physical Properties
Molecular Weight: 150.137 g/mol	logS: -0.36439	SlogP: 0.512	Reactive groups: 0

Topological Properties
Globularity: 0.00803826	Sterimol/B1: 2.16405	Sterimol/B2: 2.17569	Sterimol/B3: 2.55881
Sterimol/B4: 5.60947	Sterimol/L: 10.2313

Surface and Volume Properties
Accessible surface: 317.298	Positive charged surface: 133.688	Negative charged surface: 178.597	Volume: 132.625
Hydrophobic surface: 194.339	Hydrophilic surface: 122.959

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.