 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(N=Nc2c1cccc2)C(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C18H22N4O6/c1-10(2)9-14(16(25)19-13(18(27)28)7-8-15(23)24)22-17(26)11-5-3-4-6-12(11)20-21-22/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,25)(H,23,24)(H,27,28)/p-2/t13-,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.7669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.38 g/mol | logS: -4.08298 | SlogP: -0.6794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130617 | Sterimol/B1: 2.15851 | Sterimol/B2: 3.13443 | Sterimol/B3: 4.11858 | |||
| Sterimol/B4: 11.6013 | Sterimol/L: 15.2632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.4 | Positive charged surface: 322.688 | Negative charged surface: 310.712 | Volume: 347 | |||
| Hydrophobic surface: 373.956 | Hydrophilic surface: 259.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| 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: 1 | ||||
|
