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| SMILES: | O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3O)c2nc1 |
| InChI: | InChI=1/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.764 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.369 g/mol | logS: -2.44421 | SlogP: 0.1174 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0516676 | Sterimol/B1: 2.64228 | Sterimol/B2: 3.89905 | Sterimol/B3: 5.06037 | |||
| Sterimol/B4: 6.63339 | Sterimol/L: 18.1037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.452 | Positive charged surface: 458.422 | Negative charged surface: 170.03 | Volume: 330.375 | |||
| Hydrophobic surface: 350.599 | Hydrophilic surface: 277.853 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
