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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)-c1nc(c(nn1)-c1ccccc1)-c 1ccccc1 |
| InChI: | InChI=1/C26H22N7O4/c27-23-18-16(11-33(25(18)29-13-28-23)26-22(36)21(35)17(12-34)37-26)24-30-19(14-7-3-1-4-8-14)20(31-32-24)15-9-5-2-6-10-15/h1-11,13,17,21-22,26,34-35H,12H2,(H2,27,28,29)/q-1/t17-,21+,22+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=121.583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.507 g/mol | logS: -7.2761 | SlogP: 2.3447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615721 | Sterimol/B1: 2.53165 | Sterimol/B2: 4.18307 | Sterimol/B3: 4.27075 | |||
| Sterimol/B4: 11.2606 | Sterimol/L: 18.5153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.942 | Positive charged surface: 464.605 | Negative charged surface: 290.298 | Volume: 446 | |||
| Hydrophobic surface: 485.435 | Hydrophilic surface: 277.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 0 | ||||
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