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PUBCHEM-ZINC02506328

 MMsINC code: MMs02890351
Type: Neutral
Formula: C17H14BrClN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Cl)ccc2)c(OCC=C)cc1
InChI:   InChI=1/C17H14BrClN2O2/c1-2-8-23-16-7-6-13(18)10-15(16)17(22)21-20-11-12-4-3-5-14(19)9-12/h2-7,9-11H,1,8H2,(H,21,22)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.668 g/mol  logS: -5.90944  SlogP: 4.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0065957  Sterimol/B1: 2.15767  Sterimol/B2: 2.55835  Sterimol/B3: 3.04716
  Sterimol/B4: 11.0471  Sterimol/L: 16.2576 
 
 Surface and Volume Properties
  Accessible surface: 629.615  Positive charged surface: 275.375  Negative charged surface: 354.24  Volume: 326
  Hydrophobic surface: 497.118  Hydrophilic surface: 132.497
 
 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.