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PUBCHEM-ZINC06557574

 MMsINC code: MMs03795456
Type: Neutral
Formula: C15H10BrClN2O
SMILES:   Brc1ccc2[nH]c(\C=N\c3ccccc3)c(O)c2c1Cl
InChI:   InChI=1/C15H10BrClN2O/c16-10-6-7-11-13(14(10)17)15(20)12(19-11)8-18-9-4-2-1-3-5-9/h1-8,19-20H/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.615 g/mol  logS: -5.21517  SlogP: 5.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190655  Sterimol/B1: 2.67021  Sterimol/B2: 2.85133  Sterimol/B3: 3.87006
  Sterimol/B4: 5.04024  Sterimol/L: 17.0552 
 
 Surface and Volume Properties
  Accessible surface: 524.418  Positive charged surface: 228.042  Negative charged surface: 291.524  Volume: 273.25
  Hydrophobic surface: 446.302  Hydrophilic surface: 78.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.