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PUBCHEM-ZINC06345062

 MMsINC code: MMs03678570
Type: Neutral
Formula: C15H10BrFN2O
SMILES:   Brc1cc(F)c(\N=C\c2c3c([nH]c2O)cccc3)cc1
InChI:   InChI=1/C15H10BrFN2O/c16-9-5-6-14(12(17)7-9)18-8-11-10-3-1-2-4-13(10)19-15(11)20/h1-8,19-20H/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.16 g/mol  logS: -4.9342  SlogP: 4.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246807  Sterimol/B1: 2.44582  Sterimol/B2: 2.53052  Sterimol/B3: 3.10701
  Sterimol/B4: 6.67387  Sterimol/L: 16.521 
 
 Surface and Volume Properties
  Accessible surface: 514.81  Positive charged surface: 222.56  Negative charged surface: 286.407  Volume: 262.875
  Hydrophobic surface: 433.07  Hydrophilic surface: 81.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.