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| SMILES: | P(O)(O)(=O)C(NC=1NC(=O)c2ncn(c2N=1)C1OC(CO)C(O)C1[O-])(C)C |
| InChI: | InChI=1/C13H19N5O8P/c1-13(2,27(23,24)25)17-12-15-9-6(10(22)16-12)14-4-18(9)11-8(21)7(20)5(3-19)26-11/h4-5,7-8,11,19-20H,3H2,1-2H3,(H2,23,24,25)(H2,15,16,17,22)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.89192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.296 g/mol | logS: -0.67205 | SlogP: -2.8076 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0991637 | Sterimol/B1: 2.89685 | Sterimol/B2: 3.40842 | Sterimol/B3: 4.81703 | |||
| Sterimol/B4: 8.13144 | Sterimol/L: 15.3849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.854 | Positive charged surface: 353.317 | Negative charged surface: 234.537 | Volume: 320.375 | |||
| Hydrophobic surface: 224.699 | Hydrophilic surface: 363.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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