MMsINC Database Search


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MMsINC code: MMs03286329

Type: Neutral
Formula: C₅H₃N₃O₂

SMILES:

O=Nc1cccnc1N=O

InChI:

InChI=1/C5H3N3O2/c9-7-4-2-1-3-6-5(4)8-10/h1-3H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0142 kcal/mol

Physical Properties
Molecular Weight: 137.098 g/mol	logS: -1.35188	SlogP: 1.8774	Reactive groups: 0

Topological Properties
Globularity: 3.4185e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09813	Sterimol/B3: 3.71392
Sterimol/B4: 4.03842	Sterimol/L: 8.70603

Surface and Volume Properties
Accessible surface: 282.807	Positive charged surface: 113.775	Negative charged surface: 169.033	Volume: 111.125
Hydrophobic surface: 248.003	Hydrophilic surface: 34.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.