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


IBS-ZINC06719988

 MMsINC code: MMs01967192
Type: Neutral
Formula: C20H17FN4O2
SMILES:   Fc1ccc(-n2ncc3c2N=CN(CCc2ccc(OC)cc2)C3=O)cc1
InChI:   InChI=1/C20H17FN4O2/c1-27-17-8-2-14(3-9-17)10-11-24-13-22-19-18(20(24)26)12-23-25(19)16-6-4-15(21)5-7-16/h2-9,12-13H,10-11H2,1H3

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)=88.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.38 g/mol  logS: -4.62164  SlogP: 3.37827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131746  Sterimol/B1: 2.79657  Sterimol/B2: 2.91375  Sterimol/B3: 4.62383
  Sterimol/B4: 5.15882  Sterimol/L: 20.9386 
 
 Surface and Volume Properties
  Accessible surface: 623.036  Positive charged surface: 383.877  Negative charged surface: 239.158  Volume: 334.125
  Hydrophobic surface: 541.492  Hydrophilic surface: 81.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.