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| SMILES: | O1C(CO)C(O)C(O)C(O)C1n1c2c(nc1)ncnc2NCc1occc1 |
| InChI: | InChI=1/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-15-10(21)14(18-6-19-15)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11+,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.2692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.357 g/mol | logS: -2.35519 | SlogP: -0.6343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215748 | Sterimol/B1: 2.41187 | Sterimol/B2: 4.33692 | Sterimol/B3: 4.52808 | |||
| Sterimol/B4: 10.2649 | Sterimol/L: 11.9342 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.572 | Positive charged surface: 406.122 | Negative charged surface: 178.45 | Volume: 325 | |||
| Hydrophobic surface: 307.369 | Hydrophilic surface: 277.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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
