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ASINEX-ZINC00170972

MMsINC code: MMs00083851

Type: Neutral
Formula: C14H12Cl2N2O2
SMILES:   Clc1ccc(OCC(=O)Nc2ncc(Cl)cc2)cc1C
InChI:   InChI=1/C14H12Cl2N2O2/c1-9-6-11(3-4-12(9)16)20-8-14(19)18-13-5-2-10(15)7-17-13/h2-7H,8H2,1H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.168 g/mol  logS: -4.11386  SlogP: 3.71432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0053717  Sterimol/B1: 2.4684  Sterimol/B2: 2.51492  Sterimol/B3: 2.65154
  Sterimol/B4: 5.86221  Sterimol/L: 18.4395 
 
 Surface and Volume Properties
  Accessible surface: 537.851  Positive charged surface: 268.53  Negative charged surface: 269.321  Volume: 268.5
  Hydrophobic surface: 466.635  Hydrophilic surface: 71.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.