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| SMILES: | O1C(CO)C(O)C(O)C1N1C=C(N=NNCc2ccccc2)C(=O)NC1=O |
| InChI: | InChI=1/C16H19N5O6/c22-8-11-12(23)13(24)15(27-11)21-7-10(14(25)18-16(21)26)19-20-17-6-9-4-2-1-3-5-9/h1-5,7,11-13,15,22-24H,6,8H2,(H,17,19)(H,18,25,26)/t11-,12+,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=113.473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.357 g/mol | logS: -1.44181 | SlogP: -0.758 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.221739 | Sterimol/B1: 3.11729 | Sterimol/B2: 3.36814 | Sterimol/B3: 5.78738 | |||
| Sterimol/B4: 8.14397 | Sterimol/L: 14.6813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.934 | Positive charged surface: 339.176 | Negative charged surface: 233.758 | Volume: 321.25 | |||
| Hydrophobic surface: 327.869 | Hydrophilic surface: 245.065 | |||||
| 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.