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| SMILES: | O=C1Nc2c(cccc2)C12C1C(=CC[NH+](C1)Cc1ccccc1)C(C#N)C(=N)C2(C# N)C#N |
| InChI: | InChI=1/C26H20N6O/c27-12-19-18-10-11-32(13-17-6-2-1-3-7-17)14-21(18)26(25(15-28,16-29)23(19)30)20-8-4-5-9-22(20)31-24(26)33/h1-10,19,21,30H,11,13-14H2,(H,31,33)/p+1/b30-23+/t19-,21+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.495 g/mol | logS: -4.78267 | SlogP: 1.99092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13457 | Sterimol/B1: 4.31944 | Sterimol/B2: 5.11101 | Sterimol/B3: 5.42212 | |||
| Sterimol/B4: 8.21453 | Sterimol/L: 16.7177 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.238 | Positive charged surface: 348.516 | Negative charged surface: 314.722 | Volume: 417.5 | |||
| Hydrophobic surface: 389.548 | Hydrophilic surface: 273.69 | |||||
| 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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