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NCID-ZINC05201712

 MMsINC code: MMs02447658
Type: Neutral
Formula: C6H4BrN2+
SMILES:   Brc1ccccc1[N+]#N
InChI:   InChI=1/C6H4BrN2/c7-5-3-1-2-4-6(5)9-8/h1-4H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.016 g/mol  logS: -2.51589  SlogP: 2.93368  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.58048e-07  Sterimol/B1: 2.16419  Sterimol/B2: 2.16781  Sterimol/B3: 2.69928
  Sterimol/B4: 5.83375  Sterimol/L: 9.60159 
 
 Surface and Volume Properties
  Accessible surface: 312.154  Positive charged surface: 95.5655  Negative charged surface: 216.589  Volume: 133.875
  Hydrophobic surface: 253.473  Hydrophilic surface: 58.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.