 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1c(cccc1\C=N\NC(=O)CCC1C(=NNC1=O)C)CC=C |
| InChI: | InChI=1/C17H20N4O3/c1-3-5-12-6-4-7-13(16(12)23)10-18-20-15(22)9-8-14-11(2)19-21-17(14)24/h3-4,6-7,10,14,23H,1,5,8-9H2,2H3,(H,20,22)(H,21,24)/b18-10+/t14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=95.5153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.372 g/mol | logS: -3.27344 | SlogP: 1.47287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0299862 | Sterimol/B1: 2.54127 | Sterimol/B2: 2.85812 | Sterimol/B3: 4.24244 | |||
| Sterimol/B4: 7.35161 | Sterimol/L: 17.5687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.39 | Positive charged surface: 393.033 | Negative charged surface: 219.357 | Volume: 316.625 | |||
| Hydrophobic surface: 362.609 | Hydrophilic surface: 249.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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 | ||||
|
