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CHEMBRIDGE-ZINC04149412

 MMsINC code: MMs00763527
Type: Neutral
Formula: C16H10ClN3O
SMILES:   Clc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C16H10ClN3O/c17-12-5-6-15(21)10(8-12)7-11(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b11-7+

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Potential Energy
Epot(MMFF94)=69.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.729 g/mol  logS: -4.64298  SlogP: 3.98608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155057  Sterimol/B1: 2.78397  Sterimol/B2: 3.2555  Sterimol/B3: 4.49794
  Sterimol/B4: 4.72321  Sterimol/L: 16.0798 
 
 Surface and Volume Properties
  Accessible surface: 519.783  Positive charged surface: 246.152  Negative charged surface: 273.631  Volume: 265.5
  Hydrophobic surface: 386.738  Hydrophilic surface: 133.045
 
 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.