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| SMILES: | Oc1ccccc1\C=N\C(CCCNC(\N=C\c1ccccc1O)=N)C(=O)[O-] |
| InChI: | InChI=1/C20H22N4O4/c21-20(24-13-15-7-2-4-10-18(15)26)22-11-5-8-16(19(27)28)23-12-14-6-1-3-9-17(14)25/h1-4,6-7,9-10,12-13,16,25-26H,5,8,11H2,(H2,21,22)(H,27,28)/p-1/b23-12+,24-13+/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.8431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.412 g/mol | logS: -3.7462 | SlogP: 1.05887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0626295 | Sterimol/B1: 3.05609 | Sterimol/B2: 3.55204 | Sterimol/B3: 4.24657 | |||
| Sterimol/B4: 8.89608 | Sterimol/L: 18.18 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.901 | Positive charged surface: 400.445 | Negative charged surface: 284.456 | Volume: 363.5 | |||
| Hydrophobic surface: 452.937 | Hydrophilic surface: 231.964 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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