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| SMILES: | O1C(CO)C(O)C([O-])C1N1C=C(C=2C1=N/C(/NC=2N)=N\N)C#N |
| InChI: | InChI=1/C12H14N7O4/c13-1-4-2-19(11-8(22)7(21)5(3-20)23-11)10-6(4)9(14)16-12(17-10)18-15/h2,5,7-8,11,20-21H,3,15H2,(H3,14,16,17,18)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=61.9864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.289 g/mol | logS: -1.08271 | SlogP: -3.01162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0880142 | Sterimol/B1: 4.20091 | Sterimol/B2: 4.25236 | Sterimol/B3: 4.77702 | |||
| Sterimol/B4: 6.92844 | Sterimol/L: 13.7894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.332 | Positive charged surface: 331.862 | Negative charged surface: 185.471 | Volume: 266.625 | |||
| Hydrophobic surface: 142.376 | Hydrophilic surface: 374.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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