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PUBCHEM-ZINC03174953

 MMsINC code: MMs03005232
Type: Neutral
Formula: C15H12BrClN2O2
SMILES:   Brc1ccc(OC)cc1\C=N\NC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C15H12BrClN2O2/c1-21-13-6-7-14(16)11(8-13)9-18-19-15(20)10-2-4-12(17)5-3-10/h2-9H,1H3,(H,19,20)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.63 g/mol  logS: -5.41321  SlogP: 3.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00211849  Sterimol/B1: 2.37485  Sterimol/B2: 2.37525  Sterimol/B3: 3.17195
  Sterimol/B4: 5.613  Sterimol/L: 19.3396 
 
 Surface and Volume Properties
  Accessible surface: 549.412  Positive charged surface: 274.457  Negative charged surface: 274.955  Volume: 294
  Hydrophobic surface: 482.021  Hydrophilic surface: 67.391
 
 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.