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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N1CCCC1)N |
| InChI: | InChI=1/C14H20N6O5/c15-13-17-10-7(11(24)18-13)16-14(19-3-1-2-4-19)20(10)12-9(23)8(22)6(5-21)25-12/h6,8-9,12,21-23H,1-5H2,(H3,15,17,18,24)/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=137.705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.351 g/mol | logS: -1.74719 | SlogP: -2.1201 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0892759 | Sterimol/B1: 2.39161 | Sterimol/B2: 4.49234 | Sterimol/B3: 4.67829 | |||
| Sterimol/B4: 7.01848 | Sterimol/L: 13.74 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.356 | Positive charged surface: 406.642 | Negative charged surface: 130.713 | Volume: 298.5 | |||
| Hydrophobic surface: 242.8 | Hydrophilic surface: 294.556 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
