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| SMILES: | O=C1NC(=Nc2ncc(nc12)\C=C/c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-])N |
| InChI: | InChI=1/C20H18N6O6/c21-20-25-16-15(18(30)26-20)23-12(9-22-16)6-3-10-1-4-11(5-2-10)17(29)24-13(19(31)32)7-8-14(27)28/h1-6,9,13H,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,26,30)/p-2/b6-3-/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.7705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.384 g/mol | logS: -3.22916 | SlogP: -2.285 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.092101 | Sterimol/B1: 3.02829 | Sterimol/B2: 3.54298 | Sterimol/B3: 5.57429 | |||
| Sterimol/B4: 8.78019 | Sterimol/L: 16.0671 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.586 | Positive charged surface: 375.448 | Negative charged surface: 302.138 | Volume: 374 | |||
| Hydrophobic surface: 260.854 | Hydrophilic surface: 416.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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