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PUBCHEM-ZINC02388509

 MMsINC code: MMs02886799
Type: Neutral
Formula: C16H14BrClN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Cl)ccc2)c(OCC)cc1
InChI:   InChI=1/C16H14BrClN2O2/c1-2-22-15-7-6-12(17)9-14(15)16(21)20-19-10-11-4-3-5-13(18)8-11/h3-10H,2H2,1H3,(H,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.657 g/mol  logS: -5.74042  SlogP: 4.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480831  Sterimol/B1: 2.2089  Sterimol/B2: 2.3775  Sterimol/B3: 2.37986
  Sterimol/B4: 10.3802  Sterimol/L: 15.838 
 
 Surface and Volume Properties
  Accessible surface: 606.06  Positive charged surface: 283.289  Negative charged surface: 322.771  Volume: 312.25
  Hydrophobic surface: 512.019  Hydrophilic surface: 94.041
 
 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.