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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/C16H28N6O13/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/h6-13,23-28H,3-5H2,1-2H3,(H,17,29)(H,18,30)/t6-,7+,8-,9-,10+,11+,12-,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=161.143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.429 g/mol | logS: 0.06813 | SlogP: -4.7346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125139 | Sterimol/B1: 2.06067 | Sterimol/B2: 4.3767 | Sterimol/B3: 4.5681 | |||
| Sterimol/B4: 11.6234 | Sterimol/L: 17.4336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.6 | Positive charged surface: 511.742 | Negative charged surface: 232.858 | Volume: 409.875 | |||
| Hydrophobic surface: 436.556 | Hydrophilic surface: 308.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 15 | Acid groups: 0 | 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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Ions/Tautomers related molecules
