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| SMILES: | O=C1NC(=Nc2ncc(nc12)C(Nc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O -])C)N |
| InChI: | InChI=1/C20H21N7O6/c1-9(13-8-22-16-15(24-13)18(31)27-20(21)26-16)23-11-4-2-10(3-5-11)17(30)25-12(19(32)33)6-7-14(28)29/h2-5,8-9,12,23H,6-7H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,21,22,26,27,31)/p-2/t9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.6799 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.415 g/mol | logS: -2.87345 | SlogP: -2.1868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0521844 | Sterimol/B1: 2.38506 | Sterimol/B2: 3.57685 | Sterimol/B3: 5.92905 | |||
| Sterimol/B4: 6.66488 | Sterimol/L: 21.2396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.219 | Positive charged surface: 402.967 | Negative charged surface: 314.252 | Volume: 390.125 | |||
| Hydrophobic surface: 270.796 | Hydrophilic surface: 446.423 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| 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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