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| SMILES: | O1C(C(=O)NC)C(O)C([O-])C1n1c2ncnc(NCc3ccc(N)cc3)c2nc1 |
| InChI: | InChI=1/C18H20N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26H,6,19H2,1H3,(H,20,28)(H,21,22,23)/q-1/t12-,13+,14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.403 g/mol | logS: -2.97367 | SlogP: 0.1859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.041015 | Sterimol/B1: 2.26747 | Sterimol/B2: 3.5035 | Sterimol/B3: 3.90619 | |||
| Sterimol/B4: 9.24404 | Sterimol/L: 19.4378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.571 | Positive charged surface: 464.676 | Negative charged surface: 196.896 | Volume: 353.625 | |||
| Hydrophobic surface: 380.016 | Hydrophilic surface: 281.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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