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VITASM-ZINC04705051

 MMsINC code: MMs03959291
Type: Neutral
Formula: C14H9BrCl2N2O2
SMILES:   Brc1ccccc1\C=N\NC(=O)c1cc(Cl)cc(Cl)c1O
InChI:   InChI=1/C14H9BrCl2N2O2/c15-11-4-2-1-3-8(11)7-18-19-14(21)10-5-9(16)6-12(17)13(10)20/h1-7,20H,(H,19,21)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.048 g/mol  logS: -5.73517  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00120044  Sterimol/B1: 2.10394  Sterimol/B2: 2.28977  Sterimol/B3: 4.42602
  Sterimol/B4: 5.35841  Sterimol/L: 16.9366 
 
 Surface and Volume Properties
  Accessible surface: 545.716  Positive charged surface: 215.346  Negative charged surface: 330.371  Volume: 286.875
  Hydrophobic surface: 454.589  Hydrophilic surface: 91.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.