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| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C10H16N4O5/c11-5-1-2-14(10(18)13-5)9-6(12)8(17)7(16)4(3-15)19-9/h1-2,4,6-9,15-17H,3,12H2,(H2,11,13,18)/p+1/t4-,6+,7+,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=37.0331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 273.269 g/mol | logS: 0.26062 | SlogP: -3.6576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196107 | Sterimol/B1: 2.80778 | Sterimol/B2: 2.81601 | Sterimol/B3: 4.59762 | |||
| Sterimol/B4: 6.44078 | Sterimol/L: 12.2051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.979 | Positive charged surface: 320.646 | Negative charged surface: 123.333 | Volume: 232.875 | |||
| Hydrophobic surface: 154.637 | Hydrophilic surface: 289.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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