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


PUBCHEM-ZINC06567561

 MMsINC code: MMs03801546
Type: Neutral
Formula: C14H9F3N2O4
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc([N+](=O)[O-])cc2)C#CC1CC1
InChI:   InChI=1/C14H9F3N2O4/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(19(21)22)3-4-11(10)18-12(20)23-13/h3-4,7-8H,1-2H2,(H,18,20)/t13-/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)=68.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.23 g/mol  logS: -5.83686  SlogP: 4.05931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128874  Sterimol/B1: 2.95622  Sterimol/B2: 4.50783  Sterimol/B3: 4.64261
  Sterimol/B4: 7.23776  Sterimol/L: 12.9509 
 
 Surface and Volume Properties
  Accessible surface: 505.198  Positive charged surface: 202.996  Negative charged surface: 302.201  Volume: 254.375
  Hydrophobic surface: 210.186  Hydrophilic surface: 295.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.