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| SMILES: | P(OC1CC(OC1C)n1c2ncnc(N)c2nc1)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/p-2/t5-,6-,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=13.9621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.21 g/mol | logS: -1.82736 | SlogP: -2.0449 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0806992 | Sterimol/B1: 2.44049 | Sterimol/B2: 2.46663 | Sterimol/B3: 4.36325 | |||
| Sterimol/B4: 6.2047 | Sterimol/L: 15.267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.805 | Positive charged surface: 285.244 | Negative charged surface: 200.56 | Volume: 245 | |||
| Hydrophobic surface: 172.748 | Hydrophilic surface: 313.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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