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| SMILES: | O1C(CO)C(N(O)C(=O)Nc2ccccc2)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C17H20N4O6/c1-10-8-20(16(24)19-15(10)23)14-7-12(13(9-22)27-14)21(26)17(25)18-11-5-3-2-4-6-11/h2-6,8,12-14,22,26H,7,9H2,1H3,(H,18,25)(H,19,23,24)/t12-,13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.3887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.369 g/mol | logS: -2.13649 | SlogP: 0.8412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149952 | Sterimol/B1: 2.40203 | Sterimol/B2: 3.92387 | Sterimol/B3: 4.57075 | |||
| Sterimol/B4: 10.4065 | Sterimol/L: 15.5237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.902 | Positive charged surface: 392.81 | Negative charged surface: 215.093 | Volume: 328.25 | |||
| Hydrophobic surface: 399.414 | Hydrophilic surface: 208.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.