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CHEMDIV-ZINC03584588

 MMsINC code: MMs00910961
Type: Neutral
Formula: C12H7Br2FN2O
SMILES:   Brc1cc(F)c(NC(=O)c2cc(Br)cnc2)cc1
InChI:   InChI=1/C12H7Br2FN2O/c13-8-1-2-11(10(15)4-8)17-12(18)7-3-9(14)6-16-5-7/h1-6H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.007 g/mol  logS: -4.57249  SlogP: 3.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00999662  Sterimol/B1: 2.10132  Sterimol/B2: 2.79869  Sterimol/B3: 2.9253
  Sterimol/B4: 5.34632  Sterimol/L: 16.2428 
 
 Surface and Volume Properties
  Accessible surface: 491.549  Positive charged surface: 183.514  Negative charged surface: 308.036  Volume: 249.75
  Hydrophobic surface: 440.111  Hydrophilic surface: 51.438
 
 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.