Nitric oxide plays multiple pathophysiological roles in breast cancer and regulates the apoptosis and migration of tumour cells according to its gradients. Hence, the modulation of its levels by selective scavenging can effectively treat the fast-growing triple-negative breast cancer (TNBC). Here, we report the modification and full characterization of the hemin (Fe(III)-protoporphyrin IX) structure to minimize the levels of its aggregation and protect against physiological oxidative degradation. The affinity of the final hemin conjugates towards ●NO was studied experimentally and theoretically using quantum mechanics calculations with the further testing of the downstream effects on TNBC cell migration. These compounds represent model hemin derivatives, which showed differential binding to ●NO with different levels of resistance towards the oxidative degradation and aggregation. Moreover, that was accompanied by their efficiency at stopping the ●NO-induced migration of cells, suggesting the promising application of some of them for the further treatment of TNBC.