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CHEMBRIDGE-ZINC01229603

 MMsINC code: MMs00691967
Type: Neutral
Formula: C14H10BrClN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(Cl)ccc2)c(O)cc1
InChI:   InChI=1/C14H10BrClN2O2/c15-11-4-5-13(19)10(6-11)8-17-18-14(20)9-2-1-3-12(16)7-9/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.603 g/mol  logS: -5.00088  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00128166  Sterimol/B1: 2.14092  Sterimol/B2: 2.21873  Sterimol/B3: 2.8947
  Sterimol/B4: 6.03636  Sterimol/L: 17.112 
 
 Surface and Volume Properties
  Accessible surface: 535.287  Positive charged surface: 217.135  Negative charged surface: 318.153  Volume: 273.5
  Hydrophobic surface: 434.942  Hydrophilic surface: 100.345
 
 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.