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PUBCHEM-ZINC00524952

 MMsINC code: MMs02699658
Type: Neutral
Formula: C11H13BrN2O2
SMILES:   Brc1cc(ccc1OC)C(=O)NN=C(C)C
InChI:   InChI=1/C11H13BrN2O2/c1-7(2)13-14-11(15)8-4-5-10(16-3)9(12)6-8/h4-6H,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.141 g/mol  logS: -3.22454  SlogP: 2.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110328  Sterimol/B1: 2.37486  Sterimol/B2: 2.51311  Sterimol/B3: 4.02517
  Sterimol/B4: 5.47531  Sterimol/L: 15.6191 
 
 Surface and Volume Properties
  Accessible surface: 480.903  Positive charged surface: 259.882  Negative charged surface: 221.021  Volume: 234.125
  Hydrophobic surface: 414.201  Hydrophilic surface: 66.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.