logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03576934

 MMsINC code: MMs01516099
Type: Neutral
Formula: C17H20F3N5O2
SMILES:   FC(F)(F)c1nn(cc1)CC(=O)N\N=C\c1ccc(N(CC)CC)cc1O
InChI:   InChI=1/C17H20F3N5O2/c1-3-24(4-2)13-6-5-12(14(26)9-13)10-21-22-16(27)11-25-8-7-15(23-25)17(18,19)20/h5-10,26H,3-4,11H2,1-2H3,(H,22,27)/b21-10+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=127.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.374 g/mol  logS: -3.32399  SlogP: 3.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338262  Sterimol/B1: 2.18722  Sterimol/B2: 4.00921  Sterimol/B3: 4.90379
  Sterimol/B4: 5.67419  Sterimol/L: 19.0271 
 
 Surface and Volume Properties
  Accessible surface: 649.62  Positive charged surface: 380.251  Negative charged surface: 269.369  Volume: 341.75
  Hydrophobic surface: 343.577  Hydrophilic surface: 306.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.