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PUBCHEM-ZINC06220038

 MMsINC code: MMs03617762
Type: Neutral
Formula: C14H10BrClN2O3
SMILES:   Brc1cc(O)c(cc1)C(=O)N\N=C\c1cc(Cl)ccc1O
InChI:   InChI=1/C14H10BrClN2O3/c15-9-1-3-11(13(20)6-9)14(21)18-17-7-8-5-10(16)2-4-12(8)19/h1-7,19-20H,(H,18,21)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.602 g/mol  logS: -4.63893  SlogP: 3.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0021741  Sterimol/B1: 2.166  Sterimol/B2: 2.23161  Sterimol/B3: 3.84026
  Sterimol/B4: 4.57651  Sterimol/L: 18.3715 
 
 Surface and Volume Properties
  Accessible surface: 550.211  Positive charged surface: 237.618  Negative charged surface: 312.592  Volume: 280.375
  Hydrophobic surface: 410.107  Hydrophilic surface: 140.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.