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ENAMINE-ZINC03456641

 MMsINC code: MMs01454400
Type: Neutral
Formula: C15H12ClF3N2O2
SMILES:   Clc1ccc(NC(=O)c2cccnc2OCC)cc1C(F)(F)F
InChI:   InChI=1/C15H12ClF3N2O2/c1-2-23-14-10(4-3-7-20-14)13(22)21-9-5-6-12(16)11(8-9)15(17,18)19/h3-8H,2H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.72 g/mol  logS: -4.57642  SlogP: 4.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333838  Sterimol/B1: 1.969  Sterimol/B2: 2.93713  Sterimol/B3: 3.3933
  Sterimol/B4: 8.71608  Sterimol/L: 14.6596 
 
 Surface and Volume Properties
  Accessible surface: 544.398  Positive charged surface: 278.855  Negative charged surface: 265.542  Volume: 279.375
  Hydrophobic surface: 381.139  Hydrophilic surface: 163.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.