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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)-c1nc(c(nn1)-c1ccccc1)-c1cc ccc1 |
| InChI: | InChI=1/C26H23N7O4/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/h1-11,13,17,21-22,26,34-36H,12H2,(H2,27,28,29)/t17-,21-,22+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=206.327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.515 g/mol | logS: -7.20458 | SlogP: 1.9065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0993473 | Sterimol/B1: 2.36475 | Sterimol/B2: 3.05661 | Sterimol/B3: 6.547 | |||
| Sterimol/B4: 10.3528 | Sterimol/L: 18.6255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.128 | Positive charged surface: 497.372 | Negative charged surface: 264.486 | Volume: 444.625 | |||
| Hydrophobic surface: 458.668 | Hydrophilic surface: 313.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.