<p>Neurofibromatosis type 1 (NF1) is a genetic disorder that causes many types of tumors in patients. Due to this situation, studies have been conducted to develop new drugs for the treatment of NF1 that may have immediate effects. One of the most promising options is selumetinib, whose molecular structure is formed by three aromatic rings and with the type and number of atoms given by the formula C₁₇H₁₅BrClFN₄O₃. In this work, the most stable structure of the selumetinib molecule was obtained, and the points and regions of maximum reactivity of the molecule were calculated using techniques based on density functional theory and ab initio methods. Frontier orbitals (HOMO–LUMO), Fukui indices, and global reactivity and selectivity descriptors such as ionization potential, electron affinity, and electrophilicity index were obtained and analyzed. This information will later be used to study the interaction of the molecular structure of selumetinib with NF1 cells.</p> Graphical abstract <p></p>