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| SMILES: | O=C1NC(=Nc2ncc(nc12)CCN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O )[O-])N |
| InChI: | InChI=1/C21H23N7O6/c1-28(9-8-12-10-23-17-16(24-12)19(32)27-21(22)26-17)13-4-2-11(3-5-13)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,10,14H,6-9H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,22,23,26,27,32)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.6416 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.442 g/mol | logS: -2.73866 | SlogP: -2.77653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0660298 | Sterimol/B1: 2.04384 | Sterimol/B2: 4.05237 | Sterimol/B3: 5.86291 | |||
| Sterimol/B4: 10.4055 | Sterimol/L: 19.6363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.199 | Positive charged surface: 449.512 | Negative charged surface: 297.687 | Volume: 408.625 | |||
| Hydrophobic surface: 319.714 | Hydrophilic surface: 427.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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