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PUBCHEM-ZINC02530641

 MMsINC code: MMs02894629
Type: Neutral
Formula: C21H13BrClFN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(F)cc2)c(OC(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C21H13BrClFN2O3/c22-16-5-10-19(29-21(28)14-1-6-17(23)7-2-14)15(11-16)12-25-26-20(27)13-3-8-18(24)9-4-13/h1-12H,(H,26,27)/b25-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.701 g/mol  logS: -7.77187  SlogP: 5.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562758  Sterimol/B1: 3.19262  Sterimol/B2: 4.29595  Sterimol/B3: 5.16645
  Sterimol/B4: 7.9265  Sterimol/L: 17.4398 
 
 Surface and Volume Properties
  Accessible surface: 659.362  Positive charged surface: 273.679  Negative charged surface: 385.683  Volume: 372.75
  Hydrophobic surface: 590.694  Hydrophilic surface: 68.668
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.