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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3ccccc3O)c2nc1 |
| InChI: | InChI=1/C17H18N5O5/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/h1-4,7-8,11,13-14,17,23-25H,5-6H2,(H,18,19,20)/q-1/t11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.9472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -2.51573 | SlogP: 0.5556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556492 | Sterimol/B1: 2.7089 | Sterimol/B2: 3.52737 | Sterimol/B3: 5.04924 | |||
| Sterimol/B4: 6.66583 | Sterimol/L: 17.6222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.963 | Positive charged surface: 388.824 | Negative charged surface: 219.139 | Volume: 324.125 | |||
| Hydrophobic surface: 354.731 | Hydrophilic surface: 253.232 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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