 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(N)=CC(=O)c2nc1 |
| InChI: | InChI=1/C11H13N4O5/c12-6-1-4(17)7-10(14-6)15(3-13-7)11-9(19)8(18)5(2-16)20-11/h1,3,5,8-9,11,16,18H,2H2,(H3,12,14,17)/q-1/t5-,8+,9+,11+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=44.7545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -0.5523 | SlogP: -1.5634 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0414473 | Sterimol/B1: 2.94344 | Sterimol/B2: 3.10834 | Sterimol/B3: 4.43631 | |||
| Sterimol/B4: 4.5619 | Sterimol/L: 13.4165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.725 | Positive charged surface: 298.369 | Negative charged surface: 157.355 | Volume: 231.125 | |||
| Hydrophobic surface: 211.89 | Hydrophilic surface: 243.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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 | ||||
|
