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A DFT study of the relationships between electronic structure and inhibitory effects of caffeine derivatives on neoplastic transformation was carried out. We obtain one statistically significant equation (R=0.97, R²= 0.94, adjusted R²= 0.92, F(7,34) =71.40 (p<0.00001), SD=0.14), relating the variation of the biological activity with the variation of the values of a definite set of local atomic reactivity indices. Based on the analysis of the results, a partial pharmacophore was built that candoi:10.9734/irjpac/2017/32694 fatcat:zvc3nimnonfodljhlacw4x6gkm