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KEYORGANICS-ZINC01398923

 MMsINC code: MMs02105112
Type: Neutral
Formula: C9H5F3N4
SMILES:   FC(F)(F)C=1n2nc(cc2N=CC=1C#N)C
InChI:   InChI=1/C9H5F3N4/c1-5-2-7-14-4-6(3-13)8(9(10,11)12)16(7)15-5/h2,4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.161 g/mol  logS: -2.68658  SlogP: 2.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287892  Sterimol/B1: 2.63775  Sterimol/B2: 2.63855  Sterimol/B3: 3.50131
  Sterimol/B4: 4.71748  Sterimol/L: 12.4535 
 
 Surface and Volume Properties
  Accessible surface: 380.605  Positive charged surface: 165.049  Negative charged surface: 215.556  Volume: 176.75
  Hydrophobic surface: 174.717  Hydrophilic surface: 205.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.