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NCID-ZINC01719634

 MMsINC code: MMs02344757
Type: Neutral
Formula: C14H11Cl2NO2
SMILES:   Clc1cc(\C=N\OCc2cc(Cl)ccc2)c(O)cc1
InChI:   InChI=1/C14H11Cl2NO2/c15-12-3-1-2-10(6-12)9-19-17-8-11-7-13(16)4-5-14(11)18/h1-8,18H,9H2/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.153 g/mol  logS: -4.49307  SlogP: 4.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555418  Sterimol/B1: 2.44273  Sterimol/B2: 3.77015  Sterimol/B3: 4.30201
  Sterimol/B4: 5.83141  Sterimol/L: 16.7155 
 
 Surface and Volume Properties
  Accessible surface: 530.482  Positive charged surface: 247.699  Negative charged surface: 282.783  Volume: 260
  Hydrophobic surface: 455.872  Hydrophilic surface: 74.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.