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PUBCHEM-ZINC00404581

 MMsINC code: MMs02676673
Type: Neutral
Formula: C9H8Br2N2
SMILES:   Brc1cc2nc([nH]c2cc1Br)CC
InChI:   InChI=1/C9H8Br2N2/c1-2-9-12-7-3-5(10)6(11)4-8(7)13-9/h3-4H,2H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.985 g/mol  logS: -4.17942  SlogP: 3.65027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385299  Sterimol/B1: 2.48657  Sterimol/B2: 3.52229  Sterimol/B3: 3.57698
  Sterimol/B4: 4.42461  Sterimol/L: 13.1195 
 
 Surface and Volume Properties
  Accessible surface: 415.2  Positive charged surface: 183.898  Negative charged surface: 231.301  Volume: 204.75
  Hydrophobic surface: 350.672  Hydrophilic surface: 64.528
 
 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.