 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=Nc2ncc(nc12)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N |
| InChI: | InChI=1/C20H20N6O6/c21-20-25-16-15(18(30)26-20)23-12(9-22-16)6-3-10-1-4-11(5-2-10)17(29)24-13(19(31)32)7-8-14(27)28/h1-2,4-5,9,13H,3,6-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,26,30)/t13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=63.025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.416 g/mol | logS: -2.32538 | SlogP: -0.00086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0256948 | Sterimol/B1: 2.097 | Sterimol/B2: 2.85292 | Sterimol/B3: 5.07862 | |||
| Sterimol/B4: 7.68654 | Sterimol/L: 21.4285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.149 | Positive charged surface: 448.541 | Negative charged surface: 271.609 | Volume: 380.25 | |||
| Hydrophobic surface: 294.411 | Hydrophilic surface: 425.738 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
