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| SMILES: | O=C1Nc2c(cccc2)C12C1C(=CC[NH+](C1)CC)C(C#N)(C#N)C(=N)C2C#N |
| InChI: | InChI=1/C21H18N6O/c1-2-27-8-7-13-16(10-27)21(14-5-3-4-6-17(14)26-19(21)28)15(9-22)18(25)20(13,11-23)12-24/h3-7,15-16,25H,2,8,10H2,1H3,(H,26,28)/p+1/b25-18+/t15-,16+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.9696 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.424 g/mol | logS: -3.34198 | SlogP: 0.544222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.225394 | Sterimol/B1: 3.57721 | Sterimol/B2: 4.61353 | Sterimol/B3: 4.82434 | |||
| Sterimol/B4: 9.14623 | Sterimol/L: 13.0853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.879 | Positive charged surface: 317.646 | Negative charged surface: 266.233 | Volume: 353.625 | |||
| Hydrophobic surface: 278.313 | Hydrophilic surface: 305.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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