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


KEYORGANICS-ZINC04024428

 MMsINC code: MMs02116773
Type: Ionized
Formula: C9H14F3N3O
SMILES:   FC(F)(F)C([O-])C[NH2+]CCCn1ccnc1
InChI:   InChI=1/C9H13F3N3O/c10-9(11,12)8(16)6-13-2-1-4-15-5-3-14-7-15/h3,5,7-8,13H,1-2,4,6H2/q-1/p+1/t8-/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)=8.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.225 g/mol  logS: -0.7794  SlogP: 0.8843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052406  Sterimol/B1: 2.70914  Sterimol/B2: 2.83405  Sterimol/B3: 3.43464
  Sterimol/B4: 4.51053  Sterimol/L: 14.7235 
 
 Surface and Volume Properties
  Accessible surface: 447.584  Positive charged surface: 276.239  Negative charged surface: 171.344  Volume: 201.75
  Hydrophobic surface: 253.13  Hydrophilic surface: 194.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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:


MMs02116772
KEYORGANICS-ZINC04024428