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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=-13.2379 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: 0.0916918 | Sterimol/B1: 2.78381 | Sterimol/B2: 3.26196 | Sterimol/B3: 3.43571 | |||
| Sterimol/B4: 6.08618 | Sterimol/L: 12.894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 422.249 | Positive charged surface: 279.389 | Negative charged surface: 142.86 | Volume: 209.875 | |||
| Hydrophobic surface: 137.947 | Hydrophilic surface: 284.302 | |||||
| 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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