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ASINEX-ZINC00208567

 MMsINC code: MMs00092617
Type: Neutral
Formula: C12H12F3N3
SMILES:   FC(F)(F)C=1n2nc(cc2N=C2C=1CCCC2)C
InChI:   InChI=1/C12H12F3N3/c1-7-6-10-16-9-5-3-2-4-8(9)11(12(13,14)15)18(10)17-7/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.243 g/mol  logS: -3.23768  SlogP: 4.04492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444547  Sterimol/B1: 2.95006  Sterimol/B2: 2.95121  Sterimol/B3: 3.96909
  Sterimol/B4: 4.79166  Sterimol/L: 12.821 
 
 Surface and Volume Properties
  Accessible surface: 428.701  Positive charged surface: 229.275  Negative charged surface: 199.426  Volume: 217
  Hydrophobic surface: 313.661  Hydrophilic surface: 115.04
 
 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.