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ENAMINE-ZINC03569479

 MMsINC code: MMs01513119
Type: Neutral
Formula: C16H9FINO2
SMILES:   Ic1ccccc1C=1OC(=O)/C(/N=1)=C\c1ccccc1F
InChI:   InChI=1/C16H9FINO2/c17-12-7-3-1-5-10(12)9-14-16(20)21-15(19-14)11-6-2-4-8-13(11)18/h1-9H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.155 g/mol  logS: -6.34351  SlogP: 3.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197623  Sterimol/B1: 2.34215  Sterimol/B2: 2.44045  Sterimol/B3: 3.35011
  Sterimol/B4: 6.40873  Sterimol/L: 16.3028 
 
 Surface and Volume Properties
  Accessible surface: 503.87  Positive charged surface: 224.73  Negative charged surface: 279.141  Volume: 271.5
  Hydrophobic surface: 448.166  Hydrophilic surface: 55.704
 
 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.