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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2NCC=C(C)C)C(=O)N |
| InChI: | InChI=1/C17H22N5O5/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/h3,5,7,10,12-13,17,23-24H,4,6H2,1-2H3,(H2,18,26)(H,19,20,21)/q-1/t10-,12+,13+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.7449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.393 g/mol | logS: -2.86169 | SlogP: 0.0535 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0616769 | Sterimol/B1: 2.8944 | Sterimol/B2: 5.1474 | Sterimol/B3: 5.40831 | |||
| Sterimol/B4: 5.9054 | Sterimol/L: 18.3813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.425 | Positive charged surface: 433.54 | Negative charged surface: 187.206 | Volume: 339.875 | |||
| Hydrophobic surface: 340.547 | Hydrophilic surface: 285.878 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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