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CHEMBRIDGE-ZINC00949365

 MMsINC code: MMs00647472
Type: Neutral
Formula: C15H9BrF3N3
SMILES:   Brc1cc2c(ncnc2Nc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C15H9BrF3N3/c16-10-4-5-13-12(7-10)14(21-8-20-13)22-11-3-1-2-9(6-11)15(17,18)19/h1-8H,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.156 g/mol  logS: -6.21294  SlogP: 5.4662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360132  Sterimol/B1: 2.33799  Sterimol/B2: 3.03425  Sterimol/B3: 4.13145
  Sterimol/B4: 6.58102  Sterimol/L: 14.4519 
 
 Surface and Volume Properties
  Accessible surface: 506.554  Positive charged surface: 189.492  Negative charged surface: 312.03  Volume: 271.625
  Hydrophobic surface: 338.066  Hydrophilic surface: 168.488
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.