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ENAMINE-ZINC03537181

 MMsINC code: MMs01496736
Type: Neutral
Formula: C12H8BrFN2O
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C12H8BrFN2O/c13-9-5-8(6-15-7-9)12(17)16-11-3-1-10(14)2-4-11/h1-7H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.111 g/mol  logS: -3.4821  SlogP: 3.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166722  Sterimol/B1: 2.097  Sterimol/B2: 3.09754  Sterimol/B3: 3.17581
  Sterimol/B4: 4.69053  Sterimol/L: 15.0473 
 
 Surface and Volume Properties
  Accessible surface: 454.486  Positive charged surface: 210.877  Negative charged surface: 243.61  Volume: 222.875
  Hydrophobic surface: 401.097  Hydrophilic surface: 53.389
 
 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.