The nitrogen atoms in the amine groups have more than twice the quadrupole value of the nitrogen atoms in the nitro groups due to the lone pairs of the former; their charges are negative in the amine group while they are positive in the nitro groups. Hence, a very detailed picture of the molecular is furnished by the DMA. The three molecular properties based on DMA used as features in the ML algorithms are described at Table . These properties represent what has been considered as relevant molecular properties affecting the impact sensitivity of nitroaromatic properties. Table The three DMA molecular properties used as features in the machine learning simulations