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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2ccc(nc12)NC(OCC)=O |
| InChI: | InChI=1/C13H16N5O6/c1-2-23-13(22)15-8-4-3-6-11(14-8)18(17-16-6)12-10(21)9(20)7(5-19)24-12/h3-4,7,9-10,12,19-20H,2,5H2,1H3,(H,14,15,22)/q-1/t7-,9+,10-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.3 g/mol | logS: -1.58308 | SlogP: -0.4601 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0656897 | Sterimol/B1: 2.57459 | Sterimol/B2: 4.13214 | Sterimol/B3: 4.88397 | |||
| Sterimol/B4: 8.01909 | Sterimol/L: 16.0597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.173 | Positive charged surface: 350.13 | Negative charged surface: 216.043 | Volume: 283.75 | |||
| Hydrophobic surface: 291.731 | Hydrophilic surface: 274.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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