Structures of diaminotriazines employed in this study. The structures were downloaded from PubChem with following PubChem CIDs: 3929273, 280860, 272645, 409219, 9049, 88868, 271921, 309795, 308877, 54606350, 280527, 274731, 419313, 3878, 1986. The molecules are binned into 5 different clusters based on a Tanimoto coefficient cutoff of 0.4.