 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC1NC(=O)C(NC1=O)CCCNC(N)=N |
| InChI: | InChI=1/C15H21N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-,12+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.0107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.365 g/mol | logS: -2.27602 | SlogP: -0.81886 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.071101 | Sterimol/B1: 3.24114 | Sterimol/B2: 3.77055 | Sterimol/B3: 4.74368 | |||
| Sterimol/B4: 4.81491 | Sterimol/L: 18.7543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.417 | Positive charged surface: 378.615 | Negative charged surface: 197.802 | Volume: 296.375 | |||
| Hydrophobic surface: 271.996 | Hydrophilic surface: 304.421 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
