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PUBCHEM-ZINC05490319

 MMsINC code: MMs03285059
Type: Neutral
Formula: C17H14BrN3
SMILES:   Brc1ccc(cc1)\C=N\c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C17H14BrN3/c1-12-16(14-5-3-2-4-6-14)17(21-20-12)19-11-13-7-9-15(18)10-8-13/h2-11H,1H3,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.224 g/mol  logS: -5.88708  SlogP: 4.89822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485481  Sterimol/B1: 3.32019  Sterimol/B2: 3.41531  Sterimol/B3: 3.50683
  Sterimol/B4: 7.63072  Sterimol/L: 15.398 
 
 Surface and Volume Properties
  Accessible surface: 562.483  Positive charged surface: 284.437  Negative charged surface: 278.046  Volume: 297.125
  Hydrophobic surface: 476.122  Hydrophilic surface: 86.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.