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ENAMINE-ZINC03458688

 MMsINC code: MMs01455703
Type: Neutral
Formula: C13H9ClF2N2O2
SMILES:   Clc1cc(NC(=O)c2ncccc2)ccc1OC(F)F
InChI:   InChI=1/C13H9ClF2N2O2/c14-9-7-8(4-5-11(9)20-13(15)16)18-12(19)10-3-1-2-6-17-10/h1-7,13H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.676 g/mol  logS: -3.11819  SlogP: 4.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178599  Sterimol/B1: 2.6202  Sterimol/B2: 3.3464  Sterimol/B3: 4.32143
  Sterimol/B4: 4.63946  Sterimol/L: 16.3315 
 
 Surface and Volume Properties
  Accessible surface: 484.75  Positive charged surface: 237.426  Negative charged surface: 247.323  Volume: 240.625
  Hydrophobic surface: 344.217  Hydrophilic surface: 140.533
 
 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.