MMsINC Database Search


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MMsINC code: MMs00479016

Type: Neutral
Formula: C₅H₅N₃O₂

SMILES:

O=[N+]([O-])Nc1cccnc1

InChI:

InChI=1/C5H5N3O2/c9-8(10)7-5-2-1-3-6-4-5/h1-4,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2318 kcal/mol

Physical Properties
Molecular Weight: 139.114 g/mol	logS: -0.61426	SlogP: 0.6852	Reactive groups: 1

Topological Properties
Globularity: 0.0125995	Sterimol/B1: 2.35722	Sterimol/B2: 2.47094	Sterimol/B3: 2.47779
Sterimol/B4: 5.03349	Sterimol/L: 10.3785

Surface and Volume Properties
Accessible surface: 288.429	Positive charged surface: 155.892	Negative charged surface: 132.536	Volume: 115.625
Hydrophobic surface: 162.816	Hydrophilic surface: 125.613

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.