 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1N1c2ncc(nc2C(=NC1=O)N)-c1ccc(cc1)-c1ccccc1 |
| InChI: | InChI=1/C23H21N5O5/c24-20-17-21(28(23(32)27-20)22-19(31)18(30)16(11-29)33-22)25-10-15(26-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,16,18-19,22,29-31H,11H2,(H2,24,27,32)/t16-,18+,19-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=201.021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.451 g/mol | logS: -4.36672 | SlogP: 0.8949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0209047 | Sterimol/B1: 3.13516 | Sterimol/B2: 3.72819 | Sterimol/B3: 4.94304 | |||
| Sterimol/B4: 7.22251 | Sterimol/L: 19.2961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.225 | Positive charged surface: 412.81 | Negative charged surface: 235.193 | Volume: 391.5 | |||
| Hydrophobic surface: 396.201 | Hydrophilic surface: 268.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.