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PUBCHEM-ZINC03132354

MMsINC code: MMs02999105

Type: Neutral
Formula: C10H6Br2N2
SMILES:   BrCc1cc(CBr)c(cc1C#N)C#N
InChI:   InChI=1/C10H6Br2N2/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2H,3-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.98 g/mol  logS: -4.22092  SlogP: 3.75257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721955  Sterimol/B1: 2.5681  Sterimol/B2: 3.84102  Sterimol/B3: 3.84251
  Sterimol/B4: 5.34968  Sterimol/L: 10.7469 
 
 Surface and Volume Properties
  Accessible surface: 428.557  Positive charged surface: 139.603  Negative charged surface: 288.954  Volume: 217.375
  Hydrophobic surface: 114.477  Hydrophilic surface: 314.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.