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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1N\N=C/1\c2c(NC\1=O)cc cc2)N |
| InChI: | InChI=1/C18H17N8O6/c19-17-22-13-10(15(31)23-17)21-18(26(13)16-12(29)11(28)8(5-27)32-16)25-24-9-6-3-1-2-4-7(6)20-14(9)30/h1-4,8,11-12,16,27-28H,5H2,(H,21,25)(H,20,24,30)(H3,19,22,23,31)/q-1/t8-,11+,12+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.7792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.384 g/mol | logS: -3.61068 | SlogP: -1.5138 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109652 | Sterimol/B1: 2.16846 | Sterimol/B2: 5.28304 | Sterimol/B3: 6.09385 | |||
| Sterimol/B4: 6.38544 | Sterimol/L: 16.6273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.269 | Positive charged surface: 369.528 | Negative charged surface: 250.74 | Volume: 362.125 | |||
| Hydrophobic surface: 240.308 | Hydrophilic surface: 379.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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