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PUBCHEM-ZINC05973899

 MMsINC code: MMs03469447
Type: Neutral
Formula: C7H3BrCl2N2
SMILES:   Brc1[nH]c2cc(Cl)c(Cl)cc2n1
InChI:   InChI=1/C7H3BrCl2N2/c8-7-11-5-1-3(9)4(10)2-6(5)12-7/h1-2H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.925 g/mol  logS: -4.96529  SlogP: 3.6322  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24658e-07  Sterimol/B1: 2.16485  Sterimol/B2: 2.16715  Sterimol/B3: 2.5602
  Sterimol/B4: 5.33558  Sterimol/L: 12.1809 
 
 Surface and Volume Properties
  Accessible surface: 375.772  Positive charged surface: 92.0303  Negative charged surface: 283.741  Volume: 175.125
  Hydrophobic surface: 319.326  Hydrophilic surface: 56.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.