Abstract
AbstractMolecular Orbital (MO) calculations by the MINDO/3 method on tumor‐inhinbitory nitrosoureas is reported. Electronic structures for 18 chlorethyl nitrosoureas and 30 cyclohexyl nitrosoureas (CCNUS) are related to biological activity in the form of toxicity, therapeutic activity, and increase in life span and chemical reactivity in the form of alkylating and carbamoylating activity. Hydrophobicity, as measured by the logarithm of the partition coefficient (octan‐1‐o1/water), shows a parallelism with calculated bulk molecular properties. Mechanisms of alkylation and other reactions related to biological action are proposed and discussed.
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