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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(C=C(C)C)C)c2nc1 |
| InChI: | InChI=1/C16H22N5O4/c1-8(2)4-9(3)20-14-11-15(18-6-17-14)21(7-19-11)16-13(24)12(23)10(5-22)25-16/h4,6-7,9-10,12-13,16,22-23H,5H2,1-3H3,(H,17,18,20)/q-1/t9-,10-,12-,13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.9006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.383 g/mol | logS: -2.59402 | SlogP: 0.7381 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621475 | Sterimol/B1: 2.53902 | Sterimol/B2: 2.56339 | Sterimol/B3: 4.93368 | |||
| Sterimol/B4: 7.10806 | Sterimol/L: 17.1742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.718 | Positive charged surface: 423.296 | Negative charged surface: 185.421 | Volume: 324 | |||
| Hydrophobic surface: 373.13 | Hydrophilic surface: 235.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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