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List of the selected molecular descriptors and their physical and chemical meanings.
| Descriptors | Chemical Meaning |
|---|---|
| MD1 | logP: Octanol/water partition coefficient for the compound studied |
| MD2 | Average nucleophilic reaction index for a N atom |
| MD3 | Minimum total interaction for a H-N bond |
| MD4 | Minimum (>0.1) bond order of a N atom |
| MD5 | ESP-HBSA H-bonding surface area |
| MD6 | Maximum atomic state energy for a N atom |
| MD7 | 3χ: Molecular connectivity index to the third order |
