 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C[NH3+] |
| InChI: | InChI=1/C12H16N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,1,3,13H2,(H,14,15,20)/p+1/t6-,8+,9-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.6447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.291 g/mol | logS: 0.05866 | SlogP: -2.3934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0668237 | Sterimol/B1: 2.74647 | Sterimol/B2: 3.50563 | Sterimol/B3: 3.62168 | |||
| Sterimol/B4: 6.81999 | Sterimol/L: 12.3308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 480.877 | Positive charged surface: 360.466 | Negative charged surface: 120.412 | Volume: 254.375 | |||
| Hydrophobic surface: 192.089 | Hydrophilic surface: 288.788 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
