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| SMILES: | O1C(CC([NH3+])CCC([NH3+])C(=O)[O-])(C)C(O)C([O-])C1(n1c2ncnc (N)c2nc1)C |
| InChI: | InChI=1/C17H26N7O5/c1-16(5-8(18)3-4-9(19)15(27)28)11(25)12(26)17(2,29-16)24-7-23-10-13(20)21-6-22-14(10)24/h6-9,11-12,25H,3-5,18-19H2,1-2H3,(H,27,28)(H2,20,21,22)/q-1/p+1/t8-,9+,11+,12+,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.447 g/mol | logS: -2.26193 | SlogP: -3.5172 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0895231 | Sterimol/B1: 2.05307 | Sterimol/B2: 4.41883 | Sterimol/B3: 6.3867 | |||
| Sterimol/B4: 7.23416 | Sterimol/L: 17.2371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.378 | Positive charged surface: 450.817 | Negative charged surface: 182.561 | Volume: 370.375 | |||
| Hydrophobic surface: 231.803 | Hydrophilic surface: 401.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 2 | |||
| Chiral centers: 6 | ||||||
| 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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