 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])Cc1nc[nH]c1 |
| InChI: | InChI=1/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p+1/t9-,10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=6.65271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.307 g/mol | logS: -0.835 | SlogP: -3.81776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528864 | Sterimol/B1: 2.16741 | Sterimol/B2: 4.14651 | Sterimol/B3: 4.63407 | |||
| Sterimol/B4: 5.43786 | Sterimol/L: 15.6615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.747 | Positive charged surface: 417.763 | Negative charged surface: 103.984 | Volume: 262.625 | |||
| Hydrophobic surface: 225.293 | Hydrophilic surface: 296.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
