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| SMILES: | O1C(OC2OC(CNC(=O)N(N=O)C)C(O)C(O)C2O)(CO)C([O-])C(O)C1CNC(=O )N(N=O)C |
| InChI: | InChI=1/C16H27N6O13/c1-21(19-31)14(29)17-3-6-8(24)10(26)11(27)13(33-6)35-16(5-23)12(28)9(25)7(34-16)4-18-15(30)22(2)20-32/h6-13,23-27H,3-5H2,1-2H3,(H,17,29)(H,18,30)/q-1/t6-,7+,8-,9-,10+,11+,12-,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.0068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.421 g/mol | logS: -0.00339 | SlogP: -4.2964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10783 | Sterimol/B1: 2.71925 | Sterimol/B2: 4.21704 | Sterimol/B3: 5.79398 | |||
| Sterimol/B4: 10.5444 | Sterimol/L: 17.9784 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.191 | Positive charged surface: 452.217 | Negative charged surface: 259.974 | Volume: 405.625 | |||
| Hydrophobic surface: 449.881 | Hydrophilic surface: 262.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 14 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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