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KEYORGANICS-ZINC03064146

 MMsINC code: MMs02112028
Type: Neutral
Formula: C16H13Cl2F3N4O
SMILES:   Clc1cc(cnc1N1CCN(CC1)C(=O)c1cccnc1Cl)C(F)(F)F
InChI:   InChI=1/C16H13Cl2F3N4O/c17-12-8-10(16(19,20)21)9-23-14(12)24-4-6-25(7-5-24)15(26)11-2-1-3-22-13(11)18/h1-3,8-9H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.207 g/mol  logS: -3.92698  SlogP: 4.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999111  Sterimol/B1: 2.99474  Sterimol/B2: 3.30255  Sterimol/B3: 5.73555
  Sterimol/B4: 6.24925  Sterimol/L: 16.0949 
 
 Surface and Volume Properties
  Accessible surface: 582.618  Positive charged surface: 281.956  Negative charged surface: 300.662  Volume: 316.125
  Hydrophobic surface: 416.728  Hydrophilic surface: 165.89
 
 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.