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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCC2N=C3C(NC(=NC3N)N)=NC2 )cc1 |
| InChI: | InChI=1/C19H24N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,11-12,15,22H,5-8,20H2,(H,25,30)(H,28,29)(H,31,32)(H3,21,23,26,27)/p-2/t11-,12+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=77.656 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.436 g/mol | logS: -2.91626 | SlogP: -4.0987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450293 | Sterimol/B1: 2.30416 | Sterimol/B2: 2.79369 | Sterimol/B3: 5.89632 | |||
| Sterimol/B4: 6.41691 | Sterimol/L: 21.019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.069 | Positive charged surface: 436.526 | Negative charged surface: 285.543 | Volume: 387.25 | |||
| Hydrophobic surface: 291.654 | Hydrophilic surface: 430.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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