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ENAMINE-ZINC00124233

 MMsINC code: MMs01224570
Type: Neutral
Formula: C7H5BrN2
SMILES:   Brc1n[nH]c2c1cccc2
InChI:   InChI=1/C7H5BrN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.035 g/mol  logS: -3.06925  SlogP: 2.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.60449e-07  Sterimol/B1: 2.16587  Sterimol/B2: 2.16613  Sterimol/B3: 3.3895
  Sterimol/B4: 4.82477  Sterimol/L: 9.75787 
 
 Surface and Volume Properties
  Accessible surface: 324.732  Positive charged surface: 119.413  Negative charged surface: 199.476  Volume: 145.625
  Hydrophobic surface: 258.575  Hydrophilic surface: 66.157
 
 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.