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| SMILES: | O=C(NC(C(=O)[O-])C)C(N)CNC(=O)\C=C\C(=O)N |
| InChI: | InChI=1/C10H16N4O5/c1-5(10(18)19)14-9(17)6(11)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/p-1/b3-2+/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=20.1567 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 271.253 g/mol | logS: -0.99492 | SlogP: -4.274 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0233019 | Sterimol/B1: 2.57849 | Sterimol/B2: 3.38267 | Sterimol/B3: 4.17318 | |||
| Sterimol/B4: 4.69306 | Sterimol/L: 17.3131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.016 | Positive charged surface: 301.824 | Negative charged surface: 216.192 | Volume: 238.375 | |||
| Hydrophobic surface: 166.435 | Hydrophilic surface: 351.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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