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CHEMDIV-ZINC00258578

 MMsINC code: MMs00846986
Type: Neutral
Formula: C12H8BrFN2O
SMILES:   Brc1cc(F)c(NC(=O)c2cccnc2)cc1
InChI:   InChI=1/C12H8BrFN2O/c13-9-3-4-11(10(14)6-9)16-12(17)8-2-1-5-15-7-8/h1-7H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3266 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: 0.0140472  Sterimol/B1: 2.17185  Sterimol/B2: 2.81243  Sterimol/B3: 2.9754
  Sterimol/B4: 4.76715  Sterimol/L: 15.6151 
 
 Surface and Volume Properties
  Accessible surface: 449.37  Positive charged surface: 211.105  Negative charged surface: 238.265  Volume: 224.5
  Hydrophobic surface: 399.875  Hydrophilic surface: 49.495
 
 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.