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| SMILES: | P(OC\C(=C\CNc1ncnc2n(cnc12)C1OCCCC1)\C)(=O)([O-])[O-] |
| InChI: | InChI=1/C15H22N5O5P/c1-11(8-25-26(21,22)23)5-6-16-14-13-15(18-9-17-14)20(10-19-13)12-4-2-3-7-24-12/h5,9-10,12H,2-4,6-8H2,1H3,(H,16,17,18)(H2,21,22,23)/p-2/b11-5-/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=8.79693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.329 g/mol | logS: -2.50204 | SlogP: -0.2458 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050087 | Sterimol/B1: 2.25107 | Sterimol/B2: 3.34569 | Sterimol/B3: 4.22792 | |||
| Sterimol/B4: 7.20713 | Sterimol/L: 18.6779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.394 | Positive charged surface: 426.247 | Negative charged surface: 208.146 | Volume: 330.375 | |||
| Hydrophobic surface: 382.61 | Hydrophilic surface: 251.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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