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PUBCHEM-ZINC00403148

 MMsINC code: MMs02676402
Type: Neutral
Formula: C9H6BrNO2
SMILES:   Brc1cc(-c2oncc2)c(O)cc1
InChI:   InChI=1/C9H6BrNO2/c10-6-1-2-8(12)7(5-6)9-3-4-11-13-9/h1-5,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.056 g/mol  logS: -3.15485  SlogP: 2.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451617  Sterimol/B1: 2.75438  Sterimol/B2: 2.86676  Sterimol/B3: 4.25276
  Sterimol/B4: 5.00314  Sterimol/L: 11.4047 
 
 Surface and Volume Properties
  Accessible surface: 381.985  Positive charged surface: 169.395  Negative charged surface: 212.59  Volume: 175.5
  Hydrophobic surface: 309.499  Hydrophilic surface: 72.486
 
 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.