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PUBCHEM-ZINC04904328

 MMsINC code: MMs03182590
Type: Neutral
Formula: C7H4F3N3
SMILES:   FC(F)(F)c1nc2n(c1)C=CN=C2
InChI:   InChI=1/C7H4F3N3/c8-7(9,10)5-4-13-2-1-11-3-6(13)12-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.124 g/mol  logS: -1.21344  SlogP: 2.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274407  Sterimol/B1: 2.15505  Sterimol/B2: 2.81542  Sterimol/B3: 3.30916
  Sterimol/B4: 4.53553  Sterimol/L: 10.3739 
 
 Surface and Volume Properties
  Accessible surface: 329.416  Positive charged surface: 156.004  Negative charged surface: 173.411  Volume: 139.25
  Hydrophobic surface: 143.404  Hydrophilic surface: 186.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.