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| SMILES: | O=C1NC(=O)NC(=O)C1=CNC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H,13,14)(H,17,18)(H2,11,12,15,16,19)/p-2/t4-/m1/s1 |
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Potential Energy Epot(MMFF94)=8.91125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.169 g/mol | logS: -0.97139 | SlogP: -4.9156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0785873 | Sterimol/B1: 3.08273 | Sterimol/B2: 3.97963 | Sterimol/B3: 4.23259 | |||
| Sterimol/B4: 4.74068 | Sterimol/L: 12.7852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 434.124 | Positive charged surface: 189.498 | Negative charged surface: 244.627 | Volume: 203.375 | |||
| Hydrophobic surface: 62.9681 | Hydrophilic surface: 371.1559 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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