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| SMILES: | O1C(COC(=O)CCC(=O)[O-])C(N=[N+]=[N-])CC1N1C=C(Cc2ccccc2)C(=O )NC1=O |
| InChI: | InChI=1/C20H21N5O7/c21-24-23-14-9-16(32-15(14)11-31-18(28)7-6-17(26)27)25-10-13(19(29)22-20(25)30)8-12-4-2-1-3-5-12/h1-5,10,14-16H,6-9,11H2,(H,26,27)(H,22,29,30)/p-1/t14-,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=10.8862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.408 g/mol | logS: -3.11442 | SlogP: 0.53197 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124175 | Sterimol/B1: 2.097 | Sterimol/B2: 2.42197 | Sterimol/B3: 5.87349 | |||
| Sterimol/B4: 11.8498 | Sterimol/L: 16.1497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.44 | Positive charged surface: 382.972 | Negative charged surface: 326.468 | Volume: 386.875 | |||
| Hydrophobic surface: 380.692 | Hydrophilic surface: 328.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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