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| SMILES: | O1C(CO)C(O)C([O-])C1[N+]1=C[NH2+][C-](C(=O)N)C1[O-] |
| InChI: | InChI=1/C9H14N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,8-9,13-14H,1,11H2,(H2,10,16)/q-1/t3-,5+,6+,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-10.8856 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 260.226 g/mol | logS: 0.60585 | SlogP: -4.74471 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0560415 | Sterimol/B1: 2.71988 | Sterimol/B2: 3.45165 | Sterimol/B3: 4.06675 | |||
| Sterimol/B4: 5.83338 | Sterimol/L: 13.6831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 437.225 | Positive charged surface: 297.894 | Negative charged surface: 139.331 | Volume: 214 | |||
| Hydrophobic surface: 143.747 | Hydrophilic surface: 293.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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