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| SMILES: | O=C1NC(=Nc2nc(cnc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])N |
| InChI: | InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)22-8-11(23-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,23,25,26,30)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.6819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.388 g/mol | logS: -2.54624 | SlogP: -2.5769 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0391406 | Sterimol/B1: 2.51611 | Sterimol/B2: 4.47719 | Sterimol/B3: 5.61966 | |||
| Sterimol/B4: 6.10047 | Sterimol/L: 21.1354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.326 | Positive charged surface: 393.905 | Negative charged surface: 306.421 | Volume: 373.75 | |||
| Hydrophobic surface: 251.549 | Hydrophilic surface: 448.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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