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CHEMDIV-ZINC00233377

 MMsINC code: MMs00844833
Type: Neutral
Formula: C7H5BrN2
SMILES:   Brc1cc2c([nH]nc2)cc1
InChI:   InChI=1/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.035 g/mol  logS: -2.75799  SlogP: 2.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.56823e-07  Sterimol/B1: 2.16558  Sterimol/B2: 2.16642  Sterimol/B3: 3.17084
  Sterimol/B4: 4.72963  Sterimol/L: 10.3786 
 
 Surface and Volume Properties
  Accessible surface: 325.577  Positive charged surface: 143.079  Negative charged surface: 176.687  Volume: 142.75
  Hydrophobic surface: 265.249  Hydrophilic surface: 60.328
 
 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.