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


CHEMDIV-ZINC06809446

 MMsINC code: MMs01037008
Type: Neutral
Formula: C20H13FN4O2
SMILES:   Fc1ccc(cc1)CN1C=2N=C3N(C=C(C=C3)C)C(=O)C=2C=C(C#N)C1=O
InChI:   InChI=1/C20H13FN4O2/c1-12-2-7-17-23-18-16(20(27)24(17)10-12)8-14(9-22)19(26)25(18)11-13-3-5-15(21)6-4-13/h2-8,10H,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)=63.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.348 g/mol  logS: -5.04022  SlogP: 2.81018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803387  Sterimol/B1: 3.2796  Sterimol/B2: 4.09707  Sterimol/B3: 4.5413
  Sterimol/B4: 8.02491  Sterimol/L: 15.0397 
 
 Surface and Volume Properties
  Accessible surface: 566.853  Positive charged surface: 288.888  Negative charged surface: 277.964  Volume: 320.625
  Hydrophobic surface: 404.76  Hydrophilic surface: 162.093
 
 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.