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PUBCHEM-ZINC06524950

 MMsINC code: MMs03782991
Type: Neutral
Formula: C16H13Cl2N5
SMILES:   Clc1cccc(Cl)c1C/C(=N\C(=N/c1ccc(cc1)C#N)\N)/N
InChI:   InChI=1/C16H13Cl2N5/c17-13-2-1-3-14(18)12(13)8-15(20)23-16(21)22-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H4,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.221 g/mol  logS: -5.8659  SlogP: 3.41115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100709  Sterimol/B1: 2.45452  Sterimol/B2: 3.25335  Sterimol/B3: 5.47078
  Sterimol/B4: 5.87877  Sterimol/L: 16.9214 
 
 Surface and Volume Properties
  Accessible surface: 569.919  Positive charged surface: 276.267  Negative charged surface: 293.652  Volume: 307.25
  Hydrophobic surface: 392.644  Hydrophilic surface: 177.275
 
 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.