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| SMILES: | O1C(C([O-])C[O-])/C(=N\C(CC(=O)N)C(=O)[O-])/C(=N/C(CC(=O)N)C (=O)[O-])/C1=O |
| InChI: | InChI=1/C14H16N4O10/c15-7(21)1-4(12(23)24)17-9-10(14(27)28-11(9)6(20)3-19)18-5(13(25)26)2-8(16)22/h4-6,11H,1-3H2,(H2,15,21)(H2,16,22)(H,23,24)(H,25,26)/q-2/p-2/b17-9-,18-10-/t4-,5+,6-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=132.436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.284 g/mol | logS: -1.57129 | SlogP: -5.9888 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.280629 | Sterimol/B1: 3.56982 | Sterimol/B2: 3.84322 | Sterimol/B3: 5.35957 | |||
| Sterimol/B4: 6.75044 | Sterimol/L: 12.7356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.471 | Positive charged surface: 234.689 | Negative charged surface: 312.783 | Volume: 310.625 | |||
| Hydrophobic surface: 122.198 | Hydrophilic surface: 425.273 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 6 | 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: 0 | ||||
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