MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01867386

Type: Neutral
Formula: C₅H₆N₂O₂

SMILES:

ONc1cc[n+]([O-])cc1

InChI:

InChI=1/C5H6N2O2/c8-6-5-1-3-7(9)4-2-5/h1-4,6,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6197 kcal/mol

Physical Properties
Molecular Weight: 126.115 g/mol	logS: 0.0157	SlogP: 0.1211	Reactive groups: 0

Topological Properties
Globularity: 1.97329e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 2.49926
Sterimol/B4: 5.01347	Sterimol/L: 10.4186

Surface and Volume Properties
Accessible surface: 285.833	Positive charged surface: 140.224	Negative charged surface: 145.609	Volume: 112.875
Hydrophobic surface: 159.718	Hydrophilic surface: 126.115

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.