 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C(=O)[O-] |
| InChI: | InChI=1/C12H13N4O6/c13-9-6-4(12(20)21)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)22-11/h1,3,5,7-8,11,17-18H,2H2,(H,20,21)(H2,13,14,15)/q-1/p-1/t5-,7+,8-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.4436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.25 g/mol | logS: -1.60681 | SlogP: -2.4778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114708 | Sterimol/B1: 3.84697 | Sterimol/B2: 3.9475 | Sterimol/B3: 4.41762 | |||
| Sterimol/B4: 6.03253 | Sterimol/L: 13.4976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.46 | Positive charged surface: 284.235 | Negative charged surface: 184.999 | Volume: 246.375 | |||
| Hydrophobic surface: 145.424 | Hydrophilic surface: 329.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | 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 | ||||
|
