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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NC1CC(N(O)C(C1)(C)C)(C)C |
| InChI: | InChI=1/C19H30N7O5/c1-18(2)5-9(6-19(3,4)26(18)30)23-17-24-11-14(20)21-8-22-15(11)25(17)16-13(29)12(28)10(7-27)31-16/h8-10,12-13,16,27-28,30H,5-7H2,1-4H3,(H,23,24)(H2,20,21,22)/q-1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.3642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.493 g/mol | logS: -2.86395 | SlogP: 0.3764 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147592 | Sterimol/B1: 2.54835 | Sterimol/B2: 6.15075 | Sterimol/B3: 6.85806 | |||
| Sterimol/B4: 6.94346 | Sterimol/L: 15.1251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.954 | Positive charged surface: 495.263 | Negative charged surface: 177.691 | Volume: 398.875 | |||
| Hydrophobic surface: 337.65 | Hydrophilic surface: 335.304 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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