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NCID-ZINC01689050

 MMsINC code: MMs02321627
Type: Neutral
Formula: C6H6BrN
SMILES:   BrCc1cccnc1
InChI:   InChI=1/C6H6BrN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.025 g/mol  logS: -1.19383  SlogP: 2.2429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771509  Sterimol/B1: 2.22316  Sterimol/B2: 2.72228  Sterimol/B3: 3.78077
  Sterimol/B4: 4.47632  Sterimol/L: 9.63605 
 
 Surface and Volume Properties
  Accessible surface: 305.9  Positive charged surface: 164.511  Negative charged surface: 141.388  Volume: 131.5
  Hydrophobic surface: 191.351  Hydrophilic surface: 114.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.