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PUBCHEM-ZINC05944519

 MMsINC code: MMs03455386
Type: Neutral
Formula: C17H13Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1)\C=N\NC(=O)CC#N
InChI:   InChI=1/C17H13Cl2N3O2/c18-14-4-3-13(16(19)9-14)11-24-15-5-1-12(2-6-15)10-21-22-17(23)7-8-20/h1-6,9-10H,7,11H2,(H,22,23)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.216 g/mol  logS: -5.3164  SlogP: 4.20258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328976  Sterimol/B1: 2.37513  Sterimol/B2: 2.37577  Sterimol/B3: 2.46795
  Sterimol/B4: 7.54851  Sterimol/L: 21.6229 
 
 Surface and Volume Properties
  Accessible surface: 621.026  Positive charged surface: 290.746  Negative charged surface: 330.28  Volume: 318.375
  Hydrophobic surface: 456.695  Hydrophilic surface: 164.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.