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


PUBCHEM-ZINC05487723

 MMsINC code: MMs03283636
Type: Ionized
Formula: C17H14F3N2O4-
SMILES:   FC(F)(F)c1nc2c(n1C1OC(CO)C(O)C1[O-])cc1c(c2)cccc1
InChI:   InChI=1/C17H14F3N2O4/c18-17(19,20)16-21-10-5-8-3-1-2-4-9(8)6-11(10)22(16)15-14(25)13(24)12(7-23)26-15/h1-6,12-15,23-24H,7H2/q-1/t12-,13+,14-,15-/m0/s1

Download   format file 
Drug Similarity  |  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)=84.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.303 g/mol  logS: -4.10095  SlogP: 2.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606174  Sterimol/B1: 3.7722  Sterimol/B2: 3.79035  Sterimol/B3: 4.42562
  Sterimol/B4: 5.46078  Sterimol/L: 15.7729 
 
 Surface and Volume Properties
  Accessible surface: 515.184  Positive charged surface: 246.11  Negative charged surface: 258.81  Volume: 295.5
  Hydrophobic surface: 327.315  Hydrophilic surface: 187.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03283635
PUBCHEM-ZINC05487723