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| SMILES: | O=C1NC(=Nc2ncc(nc12)NCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])N |
| InChI: | InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)24-12(8-22-15)21-7-9-1-3-10(4-2-9)16(29)23-11(18(31)32)5-6-13(27)28/h1-4,8,11H,5-7H2,(H,21,24)(H,23,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.3579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.388 g/mol | logS: -2.70458 | SlogP: -2.5769 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0312273 | Sterimol/B1: 2.63708 | Sterimol/B2: 2.74177 | Sterimol/B3: 5.59042 | |||
| Sterimol/B4: 7.07103 | Sterimol/L: 22.2726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.575 | Positive charged surface: 399.748 | Negative charged surface: 311.827 | Volume: 373.625 | |||
| Hydrophobic surface: 245.894 | Hydrophilic surface: 465.681 | |||||
| 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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