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| SMILES: | O1C(COC(=O)C)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H14N5O5/c1-5(18)21-2-6-8(19)9(20)12(22-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19H,2H2,1H3,(H2,13,14,15)/q-1/t6-,8+,9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.2263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.274 g/mol | logS: -1.65227 | SlogP: -0.8755 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.071675 | Sterimol/B1: 2.12623 | Sterimol/B2: 3.28612 | Sterimol/B3: 4.79922 | |||
| Sterimol/B4: 7.45292 | Sterimol/L: 15.8172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.809 | Positive charged surface: 364.798 | Negative charged surface: 168.011 | Volume: 261.625 | |||
| Hydrophobic surface: 247.99 | Hydrophilic surface: 284.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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