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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2NCC=C(C)C)C(=O)N |
| InChI: | InChI=1/C17H23N5O5/c1-8(2)3-4-19-15-11-9(14(18)26)5-22(16(11)21-7-20-15)17-13(25)12(24)10(6-23)27-17/h3,5,7,10,12-13,17,23-25H,4,6H2,1-2H3,(H2,18,26)(H,19,20,21)/t10-,12+,13+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.0443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.401 g/mol | logS: -2.79017 | SlogP: -0.3847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475545 | Sterimol/B1: 2.57809 | Sterimol/B2: 4.78669 | Sterimol/B3: 5.1562 | |||
| Sterimol/B4: 6.21979 | Sterimol/L: 18.235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.93 | Positive charged surface: 477.509 | Negative charged surface: 159.595 | Volume: 341.5 | |||
| Hydrophobic surface: 332.847 | Hydrophilic surface: 310.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.