 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(NC(CO)C1O)c1c2N=CNC(=O)c2[nH]c1 |
| InChI: | InChI=1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9+,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.4424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.257 g/mol | logS: 0.03441 | SlogP: -1.7596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0914721 | Sterimol/B1: 2.44657 | Sterimol/B2: 3.29944 | Sterimol/B3: 3.50746 | |||
| Sterimol/B4: 6.27704 | Sterimol/L: 13.5502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.631 | Positive charged surface: 345.185 | Negative charged surface: 117.446 | Volume: 227.625 | |||
| Hydrophobic surface: 144.656 | Hydrophilic surface: 317.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
