 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC\C=C(/CCC=C(C)C)\C)c2nc1 |
| InChI: | InChI=1/C20H28N5O4/c1-12(2)5-4-6-13(3)7-8-21-18-15-19(23-10-22-18)25(11-24-15)20-17(28)16(27)14(9-26)29-20/h5,7,10-11,14,16-17,20,26-27H,4,6,8-9H2,1-3H3,(H,21,22,23)/q-1/b13-7+/t14-,16+,17+,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.3232 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.475 g/mol | logS: -4.12067 | SlogP: 2.0761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508392 | Sterimol/B1: 2.39008 | Sterimol/B2: 2.7297 | Sterimol/B3: 5.2788 | |||
| Sterimol/B4: 8.0054 | Sterimol/L: 20.3899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.983 | Positive charged surface: 513.039 | Negative charged surface: 207.944 | Volume: 391.125 | |||
| Hydrophobic surface: 484.474 | Hydrophilic surface: 236.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
