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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(OC(C)C)c2nc1)N |
| InChI: | InChI=1/C13H18N5O5/c1-5(2)22-11-7-10(16-13(14)17-11)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,14,16,17)/q-1/t6-,8-,9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.0851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.317 g/mol | logS: -2.34074 | SlogP: -0.6591 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0576065 | Sterimol/B1: 2.41169 | Sterimol/B2: 2.71964 | Sterimol/B3: 4.36656 | |||
| Sterimol/B4: 7.01543 | Sterimol/L: 15.7668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.291 | Positive charged surface: 378.812 | Negative charged surface: 169.479 | Volume: 280.625 | |||
| Hydrophobic surface: 257.344 | Hydrophilic surface: 290.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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