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PUBCHEM-ZINC00564248

 MMsINC code: MMs02704614
Type: Neutral
Formula: C13H11BrN2O3
SMILES:   Brc1cc(ccc1O)\C=C/1\NC(=O)N(CC=C)C\1=O
InChI:   InChI=1/C13H11BrN2O3/c1-2-5-16-12(18)10(15-13(16)19)7-8-3-4-11(17)9(14)6-8/h2-4,6-7,17H,1,5H2,(H,15,19)/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.146 g/mol  logS: -3.59843  SlogP: 2.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381343  Sterimol/B1: 2.38134  Sterimol/B2: 4.04966  Sterimol/B3: 4.44777
  Sterimol/B4: 4.83352  Sterimol/L: 15.3293 
 
 Surface and Volume Properties
  Accessible surface: 494.092  Positive charged surface: 231.231  Negative charged surface: 262.861  Volume: 253.375
  Hydrophobic surface: 300.438  Hydrophilic surface: 193.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.