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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C1N1C=C([N+](=O)[O-])C(=O)NC1=O |
| InChI: | InChI=1/C9H9N3O9/c13-3-4(14)7(21-5(3)8(16)17)11-1-2(12(19)20)6(15)10-9(11)18/h1,3-5,7,13-14H,(H,16,17)(H,10,15,18)/p-1/t3-,4+,5+,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.4646 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.175 g/mol | logS: -1.15674 | SlogP: -4.1471 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.105749 | Sterimol/B1: 3.70349 | Sterimol/B2: 3.79533 | Sterimol/B3: 4.03998 | |||
| Sterimol/B4: 5.28703 | Sterimol/L: 12.3902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 430.372 | Positive charged surface: 172.283 | Negative charged surface: 258.089 | Volume: 212.75 | |||
| Hydrophobic surface: 72.2769 | Hydrophilic surface: 358.0951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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: 0 | ||||
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