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| SMILES: | S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(cnc12)C1OC(COP(=O)([O-])[ O-])C(O)C1[O-] |
| InChI: | InChI=1/C17H17N5O9PS/c23-13-11(5-30-32(27,28)29)31-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)33-6-9-1-3-10(4-2-9)22(25)26/h1-4,7-8,11,13-14,17,23H,5-6H2,(H2,27,28,29)/q-1/p-2/t11-,13+,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.373 g/mol | logS: -4.82347 | SlogP: -0.7788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0430534 | Sterimol/B1: 3.90188 | Sterimol/B2: 5.23091 | Sterimol/B3: 5.48297 | |||
| Sterimol/B4: 5.83898 | Sterimol/L: 22.1906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.634 | Positive charged surface: 321.772 | Negative charged surface: 395.862 | Volume: 382.375 | |||
| Hydrophobic surface: 310.355 | Hydrophilic surface: 407.279 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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: 0 | ||||
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