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PUBCHEM-ZINC06524955

 MMsINC code: MMs03782995
Type: Neutral
Formula: C17H14Cl2N4O
SMILES:   Clc1cccc(Cl)c1CC/C(=N\C(=O)Nc1ccc(cc1)C#N)/N
InChI:   InChI=1/C17H14Cl2N4O/c18-14-2-1-3-15(19)13(14)8-9-16(21)23-17(24)22-12-6-4-11(10-20)5-7-12/h1-7H,8-9H2,(H3,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.232 g/mol  logS: -5.54706  SlogP: 4.38695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438642  Sterimol/B1: 3.66604  Sterimol/B2: 3.90177  Sterimol/B3: 4.1778
  Sterimol/B4: 4.34522  Sterimol/L: 20.2547 
 
 Surface and Volume Properties
  Accessible surface: 602.854  Positive charged surface: 277.998  Negative charged surface: 324.856  Volume: 317
  Hydrophobic surface: 417.216  Hydrophilic surface: 185.638
 
 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.