Mehdi Yoosefian - Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran
Nazanin Etminan - Chemistry Department, University of Payam-noor, 19395-4697 Tehran, Iran
Sakineh Sabaee - Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran
Amirabbas Mir - Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran

The prediction of intramolecular hydrogen bonding (HB) properties of drugs are the mostimportant problems in pharmacology due to their pronounced effect on molecular structureand properties[1,2]. Lomustine (L) is an alkylation nitrosourea used in chemotherapy. It is ahighly lipid-soluble drug and can cross the blood barriers.