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| SMILES: | O=C1NC(=Nc2ncc(nc12)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(= O)[O-])N |
| InChI: | InChI=1/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.8642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.398 g/mol | logS: -2.74216 | SlogP: -3.026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07005 | Sterimol/B1: 2.5127 | Sterimol/B2: 4.21217 | Sterimol/B3: 5.31356 | |||
| Sterimol/B4: 8.74811 | Sterimol/L: 17.3249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.143 | Positive charged surface: 392.479 | Negative charged surface: 320.663 | Volume: 393 | |||
| Hydrophobic surface: 228.2 | Hydrophilic surface: 484.943 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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