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| SMILES: | O1C(C(=O)NCC)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)C#CCCCC |
| InChI: | InChI=1/C18H23N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/q-1/t12-,13-,14+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=45.5501 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.42 g/mol | logS: -4.33661 | SlogP: 0.239208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440711 | Sterimol/B1: 2.15691 | Sterimol/B2: 3.94339 | Sterimol/B3: 4.28648 | |||
| Sterimol/B4: 11.7055 | Sterimol/L: 17.8838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.705 | Positive charged surface: 482.47 | Negative charged surface: 217.234 | Volume: 361.125 | |||
| Hydrophobic surface: 398.05 | Hydrophilic surface: 301.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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