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KEYORGANICS-ZINC01400462

MMsINC code: MMs02106122

Type: Neutral
Formula: C12H6ClF3N4O
SMILES:   Clc1ccc(NC(=O)n2nc(C(F)(F)F)c(c2)C#N)cc1
InChI:   InChI=1/C12H6ClF3N4O/c13-8-1-3-9(4-2-8)18-11(21)20-6-7(5-17)10(19-20)12(14,15)16/h1-4,6H,(H,18,21)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.654 g/mol  logS: -4.06201  SlogP: 3.81868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224929  Sterimol/B1: 2.322  Sterimol/B2: 2.99692  Sterimol/B3: 3.08985
  Sterimol/B4: 4.86829  Sterimol/L: 16.4081 
 
 Surface and Volume Properties
  Accessible surface: 494.151  Positive charged surface: 166.339  Negative charged surface: 327.812  Volume: 237.75
  Hydrophobic surface: 243.444  Hydrophilic surface: 250.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.