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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1c2c(nc1)ncnc2N |
| InChI: | InChI=1/C11H14N5O5/c12-9-5-10(14-2-13-9)15-3-16(5)11-8(20)7(19)6(18)4(1-17)21-11/h2-4,6-8,11,17-19H,1H2,(H2,12,13,14)/q-1/t4-,6+,7+,8-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=28.8627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -0.83166 | SlogP: -2.0854 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158576 | Sterimol/B1: 2.7083 | Sterimol/B2: 4.07803 | Sterimol/B3: 4.27391 | |||
| Sterimol/B4: 5.18525 | Sterimol/L: 12.6744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 435.608 | Positive charged surface: 284.171 | Negative charged surface: 151.437 | Volume: 243.625 | |||
| Hydrophobic surface: 168.563 | Hydrophilic surface: 267.045 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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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