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PUBCHEM-ZINC01585516

 MMsINC code: MMs02815390
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1ccncc1CO
InChI:   InChI=1/C6H6BrNO/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -0.98815  SlogP: 1.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259176  Sterimol/B1: 2.37388  Sterimol/B2: 2.37622  Sterimol/B3: 4.19508
  Sterimol/B4: 4.37767  Sterimol/L: 9.65116 
 
 Surface and Volume Properties
  Accessible surface: 311.257  Positive charged surface: 179.313  Negative charged surface: 131.944  Volume: 139.625
  Hydrophobic surface: 240.472  Hydrophilic surface: 70.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.