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PUBCHEM-ZINC00345304

 MMsINC code: MMs02660020
Type: Neutral
Formula: C13H9Br2N
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)C
InChI:   InChI=1/C13H9Br2N/c1-16-12-4-2-8(14)6-10(12)11-7-9(15)3-5-13(11)16/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.03 g/mol  logS: -5.59625  SlogP: 5.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973505  Sterimol/B1: 1.969  Sterimol/B2: 2.17614  Sterimol/B3: 2.51286
  Sterimol/B4: 7.82354  Sterimol/L: 13.0068 
 
 Surface and Volume Properties
  Accessible surface: 459.622  Positive charged surface: 161.995  Negative charged surface: 286.231  Volume: 246.25
  Hydrophobic surface: 459.622  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.