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| SMILES: | O=C1Nc2c(cccc2)C12C1C(=CC[NH+](C1)CC)C(C#N)C(=N)C2(C#N)C#N |
| InChI: | InChI=1/C21H18N6O/c1-2-27-8-7-13-14(9-22)18(25)20(11-23,12-24)21(16(13)10-27)15-5-3-4-6-17(15)26-19(21)28/h3-7,14,16,25H,2,8,10H2,1H3,(H,26,28)/p+1/b25-18-/t14-,16-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.0423 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: 0.275526 | Sterimol/B1: 3.40493 | Sterimol/B2: 4.44727 | Sterimol/B3: 4.90661 | |||
| Sterimol/B4: 8.00143 | Sterimol/L: 12.6847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.975 | Positive charged surface: 315.814 | Negative charged surface: 253.162 | Volume: 355.375 | |||
| Hydrophobic surface: 276.998 | Hydrophilic surface: 291.977 | |||||
| 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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