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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC(=O)COc1cc(ccc1)C |
| InChI: | InChI=1/C19H21N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27-28H,6-7H2,1H3,(H2,21,22,23,26,29)/t11-,14+,15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.405 g/mol | logS: -3.26562 | SlogP: -1.17538 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0317501 | Sterimol/B1: 2.10293 | Sterimol/B2: 3.56801 | Sterimol/B3: 3.81705 | |||
| Sterimol/B4: 10.7633 | Sterimol/L: 18.3975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.519 | Positive charged surface: 466.385 | Negative charged surface: 229.134 | Volume: 367.625 | |||
| Hydrophobic surface: 399.237 | Hydrophilic surface: 296.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.