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| SMILES: | P(OCC1OC(n2c3ncncc3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H12N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15H,2H2,(H2,17,18,19)/q-1/p-2/t6-,7+,8-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.185 g/mol | logS: -0.93268 | SlogP: -3.2457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113437 | Sterimol/B1: 2.74455 | Sterimol/B2: 3.80258 | Sterimol/B3: 4.32419 | |||
| Sterimol/B4: 6.22715 | Sterimol/L: 15.2255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.562 | Positive charged surface: 249.773 | Negative charged surface: 241.789 | Volume: 245.5 | |||
| Hydrophobic surface: 193.229 | Hydrophilic surface: 298.333 | |||||
| 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: 1 | ||||
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