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CHEMBLOCK-ZINC01235111

 MMsINC code: MMs00517855
Type: Neutral
Formula: C8H7BrN2
SMILES:   Brc1cc(c2[nH]ncc2c1)C
InChI:   InChI=1/C8H7BrN2/c1-5-2-7(9)3-6-4-10-11-8(5)6/h2-4H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.062 g/mol  logS: -2.91846  SlogP: 2.63382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024642  Sterimol/B1: 2.17411  Sterimol/B2: 2.51222  Sterimol/B3: 3.65166
  Sterimol/B4: 6.69127  Sterimol/L: 9.51725 
 
 Surface and Volume Properties
  Accessible surface: 350.526  Positive charged surface: 163.208  Negative charged surface: 181.506  Volume: 162
  Hydrophobic surface: 297.393  Hydrophilic surface: 53.133
 
 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.