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PUBCHEM-ZINC01438949

 MMsINC code: MMs02805735
Type: Neutral
Formula: C6H7BrN2
SMILES:   Brc1cc(N)ccc1N
InChI:   InChI=1/C6H7BrN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.04 g/mol  logS: -1.91703  SlogP: 1.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.95068e-07  Sterimol/B1: 2.1645  Sterimol/B2: 2.1675  Sterimol/B3: 2.51267
  Sterimol/B4: 6.09188  Sterimol/L: 9.454 
 
 Surface and Volume Properties
  Accessible surface: 317.968  Positive charged surface: 160.519  Negative charged surface: 157.449  Volume: 139.625
  Hydrophobic surface: 204.525  Hydrophilic surface: 113.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.