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ACROSORGANICS-ZINC00164585

MMsINC code: MMs00006209

Type: Neutral
Formula: C7H4BrN
SMILES:   Brc1ccccc1C#N
InChI:   InChI=1/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.02 g/mol  logS: -2.8262  SlogP: 2.32078  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.45461e-07  Sterimol/B1: 2.16387  Sterimol/B2: 2.16813  Sterimol/B3: 2.66649
  Sterimol/B4: 5.88715  Sterimol/L: 9.79526 
 
 Surface and Volume Properties
  Accessible surface: 315.818  Positive charged surface: 111.325  Negative charged surface: 204.493  Volume: 138.5
  Hydrophobic surface: 246.311  Hydrophilic surface: 69.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.