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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(Nc3ccc(cc3)C)c2nc1)N |
| InChI: | InChI=1/C17H19N6O4/c1-8-2-4-9(5-3-8)20-14-11-15(22-17(18)21-14)23(7-19-11)16-13(26)12(25)10(6-24)27-16/h2-5,7,10,12-13,16,24-25H,6H2,1H3,(H3,18,20,21,22)/q-1/t10-,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.5638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.377 g/mol | logS: -3.73018 | SlogP: 0.60572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0272297 | Sterimol/B1: 3.5668 | Sterimol/B2: 3.80174 | Sterimol/B3: 4.04913 | |||
| Sterimol/B4: 6.07105 | Sterimol/L: 18.8447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.948 | Positive charged surface: 406.224 | Negative charged surface: 207.723 | Volume: 329.375 | |||
| Hydrophobic surface: 366.028 | Hydrophilic surface: 247.92 | |||||
| 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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