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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3ccc(OC)cc3)c2nc1 |
| InChI: | InChI=1/C18H20N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H,19,20,21)/q-1/t12-,14+,15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.2828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.388 g/mol | logS: -2.92806 | SlogP: 0.8586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0524436 | Sterimol/B1: 2.21665 | Sterimol/B2: 4.00824 | Sterimol/B3: 4.82492 | |||
| Sterimol/B4: 8.38097 | Sterimol/L: 18.9444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.686 | Positive charged surface: 460.805 | Negative charged surface: 193.881 | Volume: 347 | |||
| Hydrophobic surface: 417.33 | Hydrophilic surface: 237.356 | |||||
| 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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