Disorders metabolic with hyperuricemia, blood state in which is uric acid above the normal plasma levels are becoming a public health problem worldwide because uric acid levels show be an important marker of other risk factors cardiovascular diseases such as hypertension, obesity, dyslipidemia, hyperinsulinemia and sedentary lifestyle. Topiroxostat is an, non-purine, selective xanthine oxidase inhibitor, orally-administered developed for the treatment of hyperuricemia. This study utilized the density functional theory (DFT-B3LYP/6-31G) to characterize the electronic and structurally Topiroxostat drug, getting SCF (-22529.63117 eV), Potential Energy (-44946.54945 eV), Kinetic Energy (22416.91828 eV), Dipole moment (8.07717 Debye) e identifying its electrophilic (H20, N3) and nucleophilic sites (N1, N2, N4, N5 and N6), and calculating descriptors that assist in the compression of the possible reaction mechanisms will this drug, these being fundamental data for future studies of molecular coupling, to elucidate the reaction mechanism of this drug, targeting a further increase of its pharmacological action.