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| SMILES: | O=C1N=C(Nc2nc(cc(n2)C)C)N(CCc2c3c([nH]c2)cccc3)C(C1)C(=O)[O- ] |
| InChI: | InChI=1/C21H22N6O3/c1-12-9-13(2)24-20(23-12)26-21-25-18(28)10-17(19(29)30)27(21)8-7-14-11-22-16-6-4-3-5-15(14)16/h3-6,9,11,17,22H,7-8,10H2,1-2H3,(H,29,30)(H,23,24,25,26,28)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.5621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.438 g/mol | logS: -4.34198 | SlogP: 0.93611 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0509736 | Sterimol/B1: 2.59778 | Sterimol/B2: 4.82448 | Sterimol/B3: 5.44795 | |||
| Sterimol/B4: 8.06043 | Sterimol/L: 16.0578 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.062 | Positive charged surface: 377.114 | Negative charged surface: 272.615 | Volume: 377.75 | |||
| Hydrophobic surface: 453.734 | Hydrophilic surface: 200.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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