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COMGENEX-ZINC06689852

 MMsINC code: MMs01185035
Type: Neutral
Formula: C16H17ClFN3O
SMILES:   Clc1cccc(F)c1Cn1ccnc1CN(C(=O)C)CC=C
InChI:   InChI=1/C16H17ClFN3O/c1-3-8-20(12(2)22)11-16-19-7-9-21(16)10-13-14(17)5-4-6-15(13)18/h3-7,9H,1,8,10-11H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.783 g/mol  logS: -3.05583  SlogP: 3.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232104  Sterimol/B1: 2.1937  Sterimol/B2: 3.9014  Sterimol/B3: 5.8449
  Sterimol/B4: 7.17555  Sterimol/L: 13.5783 
 
 Surface and Volume Properties
  Accessible surface: 527.453  Positive charged surface: 302.242  Negative charged surface: 225.21  Volume: 299
  Hydrophobic surface: 419.251  Hydrophilic surface: 108.202
 
 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.