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


KEYORGANICS-ZINC04002726

 MMsINC code: MMs02115410
Type: Tautomer
Formula: C13H14F3N3+2
SMILES:   FC(F)(F)c1cc(ccc1)C1[NH2+]CCc2[nH+]c[nH]c12
InChI:   InChI=1/C13H12F3N3/c14-13(15,16)9-3-1-2-8(6-9)11-12-10(4-5-17-11)18-7-19-12/h1-3,6-7,11,17H,4-5H2,(H,18,19)/p+2/t11-/m1/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)=70.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.27 g/mol  logS: -2.99498  SlogP: 1.46347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151646  Sterimol/B1: 2.45748  Sterimol/B2: 4.15357  Sterimol/B3: 5.30919
  Sterimol/B4: 5.61381  Sterimol/L: 12.958 
 
 Surface and Volume Properties
  Accessible surface: 459.481  Positive charged surface: 305.335  Negative charged surface: 154.145  Volume: 235.625
  Hydrophobic surface: 238.908  Hydrophilic surface: 220.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:  
   
Parent related molecule:


MMs02115409
KEYORGANICS-ZINC04002726