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


PUBCHEM-ZINC02853490

 MMsINC code: MMs02939814
Type: Neutral
Formula: C12H14F3N3O3
SMILES:   FC(F)(F)c1ccccc1NC(=O)NNC(=O)CC(O)C
InChI:   InChI=1/C12H14F3N3O3/c1-7(19)6-10(20)17-18-11(21)16-9-5-3-2-4-8(9)12(13,14)15/h2-5,7,19H,6H2,1H3,(H,17,20)(H2,16,18,21)/t7-/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)=64.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.256 g/mol  logS: -2.77582  SlogP: 1.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274617  Sterimol/B1: 2.51566  Sterimol/B2: 3.77256  Sterimol/B3: 3.83116
  Sterimol/B4: 5.25136  Sterimol/L: 16.5314 
 
 Surface and Volume Properties
  Accessible surface: 516.252  Positive charged surface: 267.001  Negative charged surface: 249.251  Volume: 248.625
  Hydrophobic surface: 252.175  Hydrophilic surface: 264.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.