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PUBCHEM-ZINC05379816

 MMsINC code: MMs03252236
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1ccc(N=Nc2cc(ccc2O)C)cc1
InChI:   InChI=1/C13H11BrN2O/c1-9-2-7-13(17)12(8-9)16-15-11-5-3-10(14)4-6-11/h2-8,17H,1H3/b16-15+

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Potential Energy
Epot(MMFF94)=60.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -4.48004  SlogP: 4.87852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00638423  Sterimol/B1: 2.1292  Sterimol/B2: 2.19225  Sterimol/B3: 2.50042
  Sterimol/B4: 6.82543  Sterimol/L: 15.5863 
 
 Surface and Volume Properties
  Accessible surface: 488.976  Positive charged surface: 226.658  Negative charged surface: 262.319  Volume: 240.125
  Hydrophobic surface: 443.849  Hydrophilic surface: 45.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.