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


PUBCHEM-ZINC06476444

 MMsINC code: MMs03756120
Type: Neutral
Formula: C21H18F2N4O2
SMILES:   Fc1ccc(F)cc1CNC(=O)c1nc(oc1)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H18F2N4O2/c22-14-5-6-16(23)13(7-14)10-26-20(28)19-11-29-21(27-19)17(24)8-12-9-25-18-4-2-1-3-15(12)18/h1-7,9,11,17,25H,8,10,24H2,(H,26,28)/t17-/m1/s1

Download   format file 
Drug Similarity  |  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)=64.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.397 g/mol  logS: -4.47233  SlogP: 3.96847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463556  Sterimol/B1: 2.821  Sterimol/B2: 3.3823  Sterimol/B3: 4.28296
  Sterimol/B4: 9.56049  Sterimol/L: 16.5929 
 
 Surface and Volume Properties
  Accessible surface: 670.046  Positive charged surface: 365.036  Negative charged surface: 300.579  Volume: 356.875
  Hydrophobic surface: 505.415  Hydrophilic surface: 164.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.