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ENAMINE-ZINC05232454

 MMsINC code: MMs01601129
Type: Neutral
Formula: C12H12F3N
SMILES:   FC(F)(F)c1cc2N=C(C)C(c2cc1)(C)C
InChI:   InChI=1/C12H12F3N/c1-7-11(2,3)9-5-4-8(12(13,14)15)6-10(9)16-7/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.229 g/mol  logS: -3.49184  SlogP: 4.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11166  Sterimol/B1: 2.57084  Sterimol/B2: 3.62097  Sterimol/B3: 3.63248
  Sterimol/B4: 5.64853  Sterimol/L: 11.591 
 
 Surface and Volume Properties
  Accessible surface: 406.587  Positive charged surface: 194.542  Negative charged surface: 212.045  Volume: 203.25
  Hydrophobic surface: 254.371  Hydrophilic surface: 152.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.