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| SMILES: | O=C1NC(=NC2=C1NC(CC2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C( =O)[O-])N |
| InChI: | InChI=1/C21H24N6O7/c22-21-25-14-6-3-12(23-17(14)19(32)26-21)9-27(10-28)13-4-1-11(2-5-13)18(31)24-15(20(33)34)7-8-16(29)30/h1-2,4-5,10,12,15,23H,3,6-9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,25,26,32)/p-2/t12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.7507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.442 g/mol | logS: -3.50675 | SlogP: -3.5641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053533 | Sterimol/B1: 2.68083 | Sterimol/B2: 3.44547 | Sterimol/B3: 5.32281 | |||
| Sterimol/B4: 8.22969 | Sterimol/L: 20.7345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.649 | Positive charged surface: 423.238 | Negative charged surface: 296.411 | Volume: 407.625 | |||
| Hydrophobic surface: 307.316 | Hydrophilic surface: 412.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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