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


PUBCHEM-ZINC02783400

 MMsINC code: MMs02925149
Type: Neutral
Formula: C9H10F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)C)C#N
InChI:   InChI=1/C9H10F2N4/c1-5-2-7(8(10)11)15-9(14-5)6(3-12)4-13-15/h4-5,7-8,14H,2H2,1H3/t5-,7+/m1/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)=76.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.203 g/mol  logS: -1.37951  SlogP: 2.28048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141998  Sterimol/B1: 2.77453  Sterimol/B2: 2.84813  Sterimol/B3: 3.44825
  Sterimol/B4: 6.6892  Sterimol/L: 10.4227 
 
 Surface and Volume Properties
  Accessible surface: 386.177  Positive charged surface: 224.626  Negative charged surface: 161.552  Volume: 182.625
  Hydrophobic surface: 183.37  Hydrophilic surface: 202.807
 
 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.