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| SMILES: | P(OCC1OC(n2nc(nc2)C(=O)N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/p-2/t3-,4+,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=34.8286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.17 g/mol | logS: 0.54346 | SlogP: -5.1332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.179162 | Sterimol/B1: 2.45879 | Sterimol/B2: 3.59817 | Sterimol/B3: 5.55536 | |||
| Sterimol/B4: 6.00029 | Sterimol/L: 13.8418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 468.113 | Positive charged surface: 247.607 | Negative charged surface: 220.506 | Volume: 231.375 | |||
| Hydrophobic surface: 137.397 | Hydrophilic surface: 330.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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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