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| SMILES: | O1C(CO)C(O)C(O)C(O)C1n1c2c(nc1)ncnc2NCc1ccccc1 |
| InChI: | InChI=1/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13+,14+,15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.1384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.396 g/mol | logS: -2.60362 | SlogP: -0.2273 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.231821 | Sterimol/B1: 2.55812 | Sterimol/B2: 4.02387 | Sterimol/B3: 4.81149 | |||
| Sterimol/B4: 10.405 | Sterimol/L: 12.1851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.373 | Positive charged surface: 434.199 | Negative charged surface: 166.174 | Volume: 344.625 | |||
| Hydrophobic surface: 347.184 | Hydrophilic surface: 253.189 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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: no related molecules available.