 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=NC(C)=C1CCCNC(=O)c1ccc(cc1)C(=O)[O-])N |
| InChI: | InChI=1/C16H18N4O4/c1-9-12(14(22)20-16(17)19-9)3-2-8-18-13(21)10-4-6-11(7-5-10)15(23)24/h4-7H,2-3,8H2,1H3,(H,18,21)(H,23,24)(H3,17,19,20,22)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-2.07462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.336 g/mol | logS: -3.18357 | SlogP: -0.7214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0670074 | Sterimol/B1: 1.99818 | Sterimol/B2: 4.3803 | Sterimol/B3: 4.81982 | |||
| Sterimol/B4: 6.55753 | Sterimol/L: 19.2468 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.57 | Positive charged surface: 350.295 | Negative charged surface: 237.275 | Volume: 301.75 | |||
| Hydrophobic surface: 297.013 | Hydrophilic surface: 290.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
