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ASINEX-ZINC00208563

 MMsINC code: MMs00092615
Type: Neutral
Formula: C10H7F3N4
SMILES:   FC(F)(F)C=1n2nc(C)c(c2N=C(C=1)C)C#N
InChI:   InChI=1/C10H7F3N4/c1-5-3-8(10(11,12)13)17-9(15-5)7(4-14)6(2)16-17/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.188 g/mol  logS: -2.95671  SlogP: 2.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344391  Sterimol/B1: 2.63756  Sterimol/B2: 2.63977  Sterimol/B3: 3.6599
  Sterimol/B4: 6.49963  Sterimol/L: 11.3935 
 
 Surface and Volume Properties
  Accessible surface: 417.338  Positive charged surface: 176.771  Negative charged surface: 240.566  Volume: 194.625
  Hydrophobic surface: 218.58  Hydrophilic surface: 198.758
 
 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.