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| SMILES: | Ic1cc(ccc1)CNc1ncnc2n(cnc12)C1OC(C(=O)NC)C(O)C1[O-] |
| InChI: | InChI=1/C18H18IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26H,6H2,1H3,(H,20,28)(H,21,22,23)/q-1/t12-,13+,14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.2705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.284 g/mol | logS: -4.24431 | SlogP: 1.2083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454195 | Sterimol/B1: 2.66275 | Sterimol/B2: 3.7703 | Sterimol/B3: 5.00028 | |||
| Sterimol/B4: 8.71648 | Sterimol/L: 18.9253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.587 | Positive charged surface: 409.094 | Negative charged surface: 278.493 | Volume: 373.875 | |||
| Hydrophobic surface: 469.052 | Hydrophilic surface: 218.535 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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