 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1N1CCC(CC1)C |
| InChI: | InChI=1/C16H22N5O5/c1-8-2-4-20(5-3-8)16-19-10-13(17-7-18-14(10)25)21(16)15-12(24)11(23)9(6-22)26-15/h7-9,11-12,15,22-23H,2-6H2,1H3,(H,17,18,25)/q-1/t9-,11+,12+,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.5326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.382 g/mol | logS: -2.48477 | SlogP: -0.3322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147466 | Sterimol/B1: 3.88257 | Sterimol/B2: 4.29961 | Sterimol/B3: 4.98017 | |||
| Sterimol/B4: 7.68885 | Sterimol/L: 14.1076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.512 | Positive charged surface: 413.279 | Negative charged surface: 153.233 | Volume: 321.75 | |||
| Hydrophobic surface: 300.369 | Hydrophilic surface: 266.143 | |||||
| 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 | ||||
|
