 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)CNC(=O)CNC(=O)C(N)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C15H18N4O4/c16-11(15(23)19-7-13(20)18-8-14(21)22)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17H,5,7-8,16H2,(H,18,20)(H,19,23)(H,21,22)/t11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.9667 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.333 g/mol | logS: -1.74215 | SlogP: -0.64533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0164289 | Sterimol/B1: 2.41819 | Sterimol/B2: 2.79174 | Sterimol/B3: 3.56922 | |||
| Sterimol/B4: 5.90514 | Sterimol/L: 20.1539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.15 | Positive charged surface: 357.35 | Negative charged surface: 216.004 | Volume: 290.625 | |||
| Hydrophobic surface: 288.659 | Hydrophilic surface: 287.491 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.