MMsINC Database Search


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MMsINC code: MMs02819282

Type: Neutral
Formula: C₅H₄N₂O₂

SMILES:

O=[N+]([O-])c1ncccc1

InChI:

InChI=1/C5H4N2O2/c8-7(9)5-3-1-2-4-6-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9468 kcal/mol

Physical Properties
Molecular Weight: 124.099 g/mol	logS: -1.22823	SlogP: 0.9898	Reactive groups: 0

Topological Properties
Globularity: 2.89632e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09875	Sterimol/B3: 2.44177
Sterimol/B4: 4.79729	Sterimol/L: 9.24236

Surface and Volume Properties
Accessible surface: 273.746	Positive charged surface: 125.631	Negative charged surface: 148.116	Volume: 105
Hydrophobic surface: 165.696	Hydrophilic surface: 108.05

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.