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| SMILES: | O1C(CO)C(n2nnc(c2)CN2C=CC(=O)NC2=O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C17H19N7O6/c1-9-5-23(17(29)19-15(9)27)14-4-11(12(8-25)30-14)24-7-10(20-21-24)6-22-3-2-13(26)18-16(22)28/h2-3,5,7,11-12,14,25H,4,6,8H2,1H3,(H,18,26,28)(H,19,27,29)/t11-,12+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=2.26651 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.382 g/mol | logS: -0.9831 | SlogP: -0.6905 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0947654 | Sterimol/B1: 3.78235 | Sterimol/B2: 5.21793 | Sterimol/B3: 5.33935 | |||
| Sterimol/B4: 5.54911 | Sterimol/L: 18.0242 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.143 | Positive charged surface: 383.255 | Negative charged surface: 263.888 | Volume: 348.625 | |||
| Hydrophobic surface: 306.87 | Hydrophilic surface: 340.273 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.