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| SMILES: | O=C1NC(=Nc2ncc(cc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])N |
| InChI: | InChI=1/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.7895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.4 g/mol | logS: -3.49854 | SlogP: -1.9719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0380286 | Sterimol/B1: 2.49294 | Sterimol/B2: 4.6495 | Sterimol/B3: 5.69954 | |||
| Sterimol/B4: 6.33076 | Sterimol/L: 21.6949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.454 | Positive charged surface: 395.825 | Negative charged surface: 312.63 | Volume: 377.5 | |||
| Hydrophobic surface: 281.529 | Hydrophilic surface: 426.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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