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PUBCHEM-ZINC00123122

 MMsINC code: MMs02634002
Type: Neutral
Formula: C12H9BrN4
SMILES:   Brc1ccc(-n2nc3cc(N)ccc3n2)cc1
InChI:   InChI=1/C12H9BrN4/c13-8-1-4-10(5-2-8)17-15-11-6-3-9(14)7-12(11)16-17/h1-7H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.136 g/mol  logS: -3.6858  SlogP: 2.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24617e-07  Sterimol/B1: 2.16545  Sterimol/B2: 2.16655  Sterimol/B3: 3.10796
  Sterimol/B4: 4.93484  Sterimol/L: 16.0002 
 
 Surface and Volume Properties
  Accessible surface: 458.462  Positive charged surface: 206.637  Negative charged surface: 251.825  Volume: 230.5
  Hydrophobic surface: 352.712  Hydrophilic surface: 105.75
 
 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.