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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(Nc2nc(nc3nc(C)c(nc23)C)N) cc1 |
| InChI: | InChI=1/C20H21N7O5/c1-9-10(2)23-16-15(22-9)17(27-20(21)26-16)24-12-5-3-11(4-6-12)18(30)25-13(19(31)32)7-8-14(28)29/h3-6,13H,7-8H2,1-2H3,(H,25,30)(H,28,29)(H,31,32)(H3,21,23,24,26,27)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.2349 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.416 g/mol | logS: -4.44738 | SlogP: -1.25916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0303787 | Sterimol/B1: 2.60024 | Sterimol/B2: 3.99885 | Sterimol/B3: 5.05333 | |||
| Sterimol/B4: 8.37604 | Sterimol/L: 19.688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.729 | Positive charged surface: 400.594 | Negative charged surface: 297.135 | Volume: 382.375 | |||
| Hydrophobic surface: 359.556 | Hydrophilic surface: 338.173 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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