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PUBCHEM-ZINC02544041

 MMsINC code: MMs02897975
Type: Neutral
Formula: C21H14BrClN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(O)cc2)c(OC(=O)c2ccccc2Cl)cc1
InChI:   InChI=1/C21H14BrClN2O4/c22-15-7-10-19(29-21(28)17-3-1-2-4-18(17)23)14(11-15)12-24-25-20(27)13-5-8-16(26)9-6-13/h1-12,26H,(H,25,27)/b24-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.71 g/mol  logS: -7.11494  SlogP: 4.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598065  Sterimol/B1: 2.466  Sterimol/B2: 2.81264  Sterimol/B3: 6.15457
  Sterimol/B4: 9.50053  Sterimol/L: 17.6561 
 
 Surface and Volume Properties
  Accessible surface: 661.654  Positive charged surface: 308.156  Negative charged surface: 353.498  Volume: 378.625
  Hydrophobic surface: 551.05  Hydrophilic surface: 110.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.