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


NCID-ZINC01651755

 MMsINC code: MMs02291056
Type: Ionized
Formula: C11H10F3N2O4-
SMILES:   FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)C=C1)C[O-]
InChI:   InChI=1/C11H10F3N2O4/c1-6-4-16(9(19)15-8(6)18)7-2-3-10(5-17,20-7)11(12,13)14/h2-4,7H,5H2,1H3,(H,15,18,19)/q-1/t7-,10-/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)=35.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.205 g/mol  logS: -1.95401  SlogP: 1.506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924116  Sterimol/B1: 2.78968  Sterimol/B2: 3.47611  Sterimol/B3: 4.32728
  Sterimol/B4: 5.38599  Sterimol/L: 12.8251 
 
 Surface and Volume Properties
  Accessible surface: 445.465  Positive charged surface: 199.569  Negative charged surface: 245.896  Volume: 224.375
  Hydrophobic surface: 183.645  Hydrophilic surface: 261.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  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:  
   
Parent related molecule:


MMs02291055
NCID-ZINC01651755