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| SMILES: | OC(=O)C([N-]C[N-]C(Cc1[nH+]c[nH]c1)C(O)=O)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C13H16N6O4/c20-12(21)10(1-8-3-14-5-16-8)18-7-19-11(13(22)23)2-9-4-15-6-17-9/h3-6,10-11H,1-2,7H2,(H,14,16)(H,15,17)(H,20,21)(H,22,23)/q-2/p+2/t10-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-9.66012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.325 g/mol | logS: 0.00538 | SlogP: -0.63256 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100944 | Sterimol/B1: 2.6625 | Sterimol/B2: 3.91288 | Sterimol/B3: 4.61361 | |||
| Sterimol/B4: 7.27527 | Sterimol/L: 12.2314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.334 | Positive charged surface: 426.27 | Negative charged surface: 100.064 | Volume: 288.125 | |||
| Hydrophobic surface: 187.503 | Hydrophilic surface: 338.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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