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MAYBRIDGE-ZINC00094289

 MMsINC code: MMs02130769
Type: Neutral
Formula: C9H6BrNO2
SMILES:   Brc1cc2c(N=C(OC2=O)C)cc1
InChI:   InChI=1/C9H6BrNO2/c1-5-11-8-3-2-6(10)4-7(8)9(12)13-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.056 g/mol  logS: -3.84501  SlogP: 2.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015854  Sterimol/B1: 2.25614  Sterimol/B2: 2.50582  Sterimol/B3: 3.72527
  Sterimol/B4: 5.02616  Sterimol/L: 12.4229 
 
 Surface and Volume Properties
  Accessible surface: 376.652  Positive charged surface: 158.075  Negative charged surface: 218.577  Volume: 175.375
  Hydrophobic surface: 296.022  Hydrophilic surface: 80.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.