Lungs infection curing medicines can be investigated and improved by Cheminformatics which is a combination of chemistry, computer, and mathematics. Cheminformatics involves graph theory and its tools. Any number that can be uniquely calculated by a graph is known as a graph invariant. In chemical graph theory, chemical compounds are converted into graphs with atoms as vertex and bonds as edges. Many topological indices have been developed for the determination of physical properties of chemical structures of compounds. The study computed newly prepared topological invariants, K-Banhatti Sombor Invariants, Dharwad Invariants, and Quadratic-Contraharmonic Invariants of chemical structures used in lungs infection and corona curing medicine to explore their characteristics such as remdesivir, chloroquine, hydroxychloroquine, and theaflavin. The calculated results are valuable and helpful in understanding the deep physical and chemical behavior of these chemical structures in the human body. These results will also be useful for researchers to understand how these chemical structures can be constructed and improved with different physical and chemical properties.