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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCC(=O)[O-])c2nc1 |
| InChI: | InChI=1/C14H18N5O6/c20-4-7-10(23)11(24)14(25-7)19-6-18-9-12(16-5-17-13(9)19)15-3-1-2-8(21)22/h5-7,10-11,14,20,23H,1-4H2,(H,21,22)(H,15,16,17)/q-1/p-1/t7-,10+,11+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.7766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.319 g/mol | logS: -1.44976 | SlogP: -2.0865 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0328258 | Sterimol/B1: 2.45499 | Sterimol/B2: 2.53784 | Sterimol/B3: 4.75514 | |||
| Sterimol/B4: 6.84707 | Sterimol/L: 19.0803 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.382 | Positive charged surface: 387.578 | Negative charged surface: 187.804 | Volume: 297.625 | |||
| Hydrophobic surface: 263.677 | Hydrophilic surface: 311.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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