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PUBCHEM-ZINC05771559

 MMsINC code: MMs03381857
Type: Neutral
Formula: C14H11BrN2O3
SMILES:   Brc1ccccc1C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C14H11BrN2O3/c15-12-4-2-1-3-11(12)14(20)17-16-8-9-5-6-10(18)7-13(9)19/h1-8,18-19H,(H,17,20)/b16-8+

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Potential Energy
Epot(MMFF94)=100.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.157 g/mol  logS: -3.90464  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00259556  Sterimol/B1: 2.17701  Sterimol/B2: 2.23963  Sterimol/B3: 2.61953
  Sterimol/B4: 6.66914  Sterimol/L: 17.0588 
 
 Surface and Volume Properties
  Accessible surface: 521.324  Positive charged surface: 265.575  Negative charged surface: 255.749  Volume: 264.75
  Hydrophobic surface: 380.759  Hydrophilic surface: 140.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.