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CHEMBRIDGE-ZINC04223215

 MMsINC code: MMs00766457
Type: Neutral
Formula: C17H12BrNO3
SMILES:   Brc1cc(\C=C\C=2OC(=O)c3c(N=2)cccc3)c(OC)cc1
InChI:   InChI=1/C17H12BrNO3/c1-21-15-8-7-12(18)10-11(15)6-9-16-19-14-5-3-2-4-13(14)17(20)22-16/h2-10H,1H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.191 g/mol  logS: -6.16175  SlogP: 4.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00518277  Sterimol/B1: 2.34749  Sterimol/B2: 2.53408  Sterimol/B3: 2.76772
  Sterimol/B4: 8.93245  Sterimol/L: 16.1979 
 
 Surface and Volume Properties
  Accessible surface: 565.479  Positive charged surface: 279.814  Negative charged surface: 285.665  Volume: 290.75
  Hydrophobic surface: 483.851  Hydrophilic surface: 81.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.