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


PUBCHEM-ZINC02782739

 MMsINC code: MMs02924986
Type: Neutral
Formula: C16H16F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)c1cc(C)c(cc1)C)C#N
InChI:   InChI=1/C16H16F2N4/c1-9-3-4-11(5-10(9)2)13-6-14(15(17)18)22-16(21-13)12(7-19)8-20-22/h3-5,8,13-15,21H,6H2,1-2H3/t13-,14-/m0/s1

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)=115.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.328 g/mol  logS: -3.76804  SlogP: 4.34562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868353  Sterimol/B1: 3.08134  Sterimol/B2: 4.14479  Sterimol/B3: 4.92588
  Sterimol/B4: 6.07954  Sterimol/L: 14.5118 
 
 Surface and Volume Properties
  Accessible surface: 522.57  Positive charged surface: 288.741  Negative charged surface: 233.829  Volume: 278.625
  Hydrophobic surface: 349.194  Hydrophilic surface: 173.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.