 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1NCc1ccccc1)N |
| InChI: | InChI=1/C17H19N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-25H,6-7H2,(H,19,20)(H3,18,21,22,27)/q-1/t9-,11+,12-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=38.6648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.376 g/mol | logS: -2.90328 | SlogP: -0.4036 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112765 | Sterimol/B1: 4.19254 | Sterimol/B2: 4.23332 | Sterimol/B3: 4.23401 | |||
| Sterimol/B4: 6.37524 | Sterimol/L: 16.5859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.861 | Positive charged surface: 377.855 | Negative charged surface: 215.006 | Volume: 334.875 | |||
| Hydrophobic surface: 298.941 | Hydrophilic surface: 293.92 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
