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PUBCHEM-ZINC03089799

 MMsINC code: MMs02992068
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1OC)C(=O)N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C16H15BrN2O3/c1-21-13-6-3-11(4-7-13)10-18-19-16(20)12-5-8-15(22-2)14(17)9-12/h3-10H,1-2H3,(H,19,20)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.7293  SlogP: 3.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00313943  Sterimol/B1: 2.37537  Sterimol/B2: 2.37738  Sterimol/B3: 2.43318
  Sterimol/B4: 6.68102  Sterimol/L: 20.4639 
 
 Surface and Volume Properties
  Accessible surface: 594.548  Positive charged surface: 349.011  Negative charged surface: 245.536  Volume: 305.125
  Hydrophobic surface: 508.43  Hydrophilic surface: 86.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.