In the present work, Zn(II), Co(II) and Cr(II) metal complexes (3-5) of N-hydroxy-4-[(hydroxyimino)methyl]benzamidine ligand (2) were synthesized and their anti-HIV activity by inhibiting reverse transcriptase was explored. Structural characterization using NMR, FTIR, Mass, UV-Vis spectra, TGA, magnetic moment and elemental analyses were performed. The analyses show that geometry, lipophilicity and steric factor play crucial role. Cell viability test is performed on peripheral blood mononuclear cells to check toxicity of prepared compounds on immune system, shows toxicity only at higher concentration. Antimicrobial activity and DNA cleavage analysis have also been studied and reported.