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| SMILES: | O1C(CO)C(O)C(O)C1n1c2nc(nc(Nc3ccc(OC)cc3)c2nc1)N |
| InChI: | InChI=1/C17H20N6O5/c1-27-9-4-2-8(3-5-9)20-14-11-15(22-17(18)21-14)23(7-19-11)16-13(26)12(25)10(6-24)28-16/h2-5,7,10,12-13,16,24-26H,6H2,1H3,(H3,18,20,21,22)/t10-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.946 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.384 g/mol | logS: -3.23512 | SlogP: -0.1323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0366699 | Sterimol/B1: 3.20086 | Sterimol/B2: 3.45437 | Sterimol/B3: 3.6549 | |||
| Sterimol/B4: 6.26804 | Sterimol/L: 19.4846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.533 | Positive charged surface: 476.414 | Negative charged surface: 153.118 | Volume: 339.25 | |||
| Hydrophobic surface: 342.952 | Hydrophilic surface: 286.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.