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CHEMBRIDGE-ZINC04840259

 MMsINC code: MMs00797678
Type: Neutral
Formula: C13H8BrFN4
SMILES:   Brc1ccccc1-c1nn(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C13H8BrFN4/c14-12-4-2-1-3-11(12)13-16-18-19(17-13)10-7-5-9(15)6-8-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.137 g/mol  logS: -5.12436  SlogP: 3.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.62761e-07  Sterimol/B1: 2.16386  Sterimol/B2: 2.16814  Sterimol/B3: 2.54092
  Sterimol/B4: 6.73236  Sterimol/L: 15.4175 
 
 Surface and Volume Properties
  Accessible surface: 475.753  Positive charged surface: 180.482  Negative charged surface: 295.271  Volume: 242.75
  Hydrophobic surface: 431.875  Hydrophilic surface: 43.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.