![]() |
![]() |
|
![]() |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
KEYORGANICS-ZINC04025245 |
MMsINC code: MMs02117407 |
Type: Neutral Formula: C16H18ClN3O3
|
![]() |
|
download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.1199 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 335.791 g/mol | logS: -2.56312 | SlogP: 2.5088 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.0434328 | Sterimol/B1: 2.50856 | Sterimol/B2: 3.1148 | Sterimol/B3: 3.72692 | |||
Sterimol/B4: 8.44167 | Sterimol/L: 17.8677 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 599.914 | Positive charged surface: 368.516 | Negative charged surface: 231.398 | Volume: 309.375 | |||
Hydrophobic surface: 445.717 | Hydrophilic surface: 154.197 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 3 | 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 |
|