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| SMILES: | Oc1nc(nc2c1cccc2)C(C(=O)CN1CC(CCC1)C)C#N |
| InChI: | InChI=1/C18H20N4O2/c1-12-5-4-8-22(10-12)11-16(23)14(9-19)17-20-15-7-3-2-6-13(15)18(24)21-17/h2-3,6-7,12,14H,4-5,8,10-11H2,1H3,(H,20,21,24)/t12-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.6674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.384 g/mol | logS: -3.38767 | SlogP: 2.24358 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0809725 | Sterimol/B1: 4.09243 | Sterimol/B2: 4.62696 | Sterimol/B3: 4.63605 | |||
| Sterimol/B4: 5.59413 | Sterimol/L: 17.4498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.565 | Positive charged surface: 383.957 | Negative charged surface: 199.326 | Volume: 313.75 | |||
| Hydrophobic surface: 399.911 | Hydrophilic surface: 188.654 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules
