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PUBCHEM-ZINC06231027

 MMsINC code: MMs03625862
Type: Neutral
Formula: C16H10BrNO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C16H10BrNO2/c17-11-7-5-10(6-8-11)15(19)9-13-12-3-1-2-4-14(12)18-16(13)20/h1-9H,(H,18,20)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.165 g/mol  logS: -5.41442  SlogP: 3.6675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131309  Sterimol/B1: 2.1814  Sterimol/B2: 2.54261  Sterimol/B3: 2.9572
  Sterimol/B4: 7.42986  Sterimol/L: 16.1289 
 
 Surface and Volume Properties
  Accessible surface: 499.185  Positive charged surface: 211.404  Negative charged surface: 287.781  Volume: 264.875
  Hydrophobic surface: 400.641  Hydrophilic surface: 98.544
 
 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.