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PUBCHEM-ZINC06546010

 MMsINC code: MMs03789380
Type: Neutral
Formula: C17H14BrN3
SMILES:   Brc1cc(ccc1)C1n2nc(cc2-c2c(N1)cccc2)C
InChI:   InChI=1/C17H14BrN3/c1-11-9-16-14-7-2-3-8-15(14)19-17(21(16)20-11)12-5-4-6-13(18)10-12/h2-10,17,19H,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.224 g/mol  logS: -5.10782  SlogP: 4.68892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24009  Sterimol/B1: 3.19979  Sterimol/B2: 4.37818  Sterimol/B3: 4.45746
  Sterimol/B4: 8.61045  Sterimol/L: 12.19 
 
 Surface and Volume Properties
  Accessible surface: 522.591  Positive charged surface: 264.032  Negative charged surface: 258.559  Volume: 291.375
  Hydrophobic surface: 478.704  Hydrophilic surface: 43.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.