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ENAMINE-ZINC03295314

 MMsINC code: MMs01355524
Type: Neutral
Formula: C12H13F3N2
SMILES:   FC(F)(F)c1cc(NNC(C)=C2CC2)ccc1
InChI:   InChI=1/C12H13F3N2/c1-8(9-5-6-9)16-17-11-4-2-3-10(7-11)12(13,14)15/h2-4,7,16-17H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.244 g/mol  logS: -2.25461  SlogP: 4.0012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237795  Sterimol/B1: 2.63731  Sterimol/B2: 2.64001  Sterimol/B3: 2.72241
  Sterimol/B4: 5.81161  Sterimol/L: 13.3115 
 
 Surface and Volume Properties
  Accessible surface: 457.522  Positive charged surface: 216.185  Negative charged surface: 241.337  Volume: 219.75
  Hydrophobic surface: 340.876  Hydrophilic surface: 116.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.