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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)NC(=O)c1ccccc1 |
| InChI: | InChI=1/C17H16N5O6/c23-6-9-11(24)12(25)16(28-9)22-7-18-10-13(22)19-17(21-15(10)27)20-14(26)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23-24H,6H2,(H2,19,20,21,26,27)/q-1/t9-,11+,12+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.6616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.344 g/mol | logS: -2.7864 | SlogP: -0.8108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.058257 | Sterimol/B1: 3.03291 | Sterimol/B2: 3.95535 | Sterimol/B3: 4.07388 | |||
| Sterimol/B4: 8.19774 | Sterimol/L: 17.0896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.451 | Positive charged surface: 347.645 | Negative charged surface: 262.806 | Volume: 325 | |||
| Hydrophobic surface: 335.605 | Hydrophilic surface: 274.846 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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