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PUBCHEM-ZINC02530616

 MMsINC code: MMs02894609
Type: Neutral
Formula: C21H13BrClFN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2F)c(OC(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C21H13BrClFN2O3/c22-15-7-10-19(29-21(28)13-5-8-16(23)9-6-13)14(11-15)12-25-26-20(27)17-3-1-2-4-18(17)24/h1-12H,(H,26,27)/b25-12+

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Potential Energy
Epot(MMFF94)=122.464 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: 0.0567249  Sterimol/B1: 2.5158  Sterimol/B2: 3.67843  Sterimol/B3: 3.80732
  Sterimol/B4: 10.5942  Sterimol/L: 17.1785 
 
 Surface and Volume Properties
  Accessible surface: 649.721  Positive charged surface: 283.557  Negative charged surface: 366.164  Volume: 375.375
  Hydrophobic surface: 581.654  Hydrophilic surface: 68.067
 
 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.