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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(=O)CCC)c2nc1 |
| InChI: | InChI=1/C14H18N5O5/c1-2-3-8(21)18-12-9-13(16-5-15-12)19(6-17-9)14-11(23)10(22)7(4-20)24-14/h5-7,10-11,14,20,22H,2-4H2,1H3,(H,15,16,18,21)/q-1/t7-,10-,11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.2827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.328 g/mol | logS: -2.23976 | SlogP: -0.2899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0344975 | Sterimol/B1: 3.20519 | Sterimol/B2: 3.72384 | Sterimol/B3: 3.81486 | |||
| Sterimol/B4: 6.61564 | Sterimol/L: 17.965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.881 | Positive charged surface: 394.401 | Negative charged surface: 175.48 | Volume: 294.125 | |||
| Hydrophobic surface: 292.47 | Hydrophilic surface: 277.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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