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PUBCHEM-ZINC06524951

 MMsINC code: MMs03782992
Type: Neutral
Formula: C16H12Cl2N4O
SMILES:   Clc1cccc(Cl)c1C/C(=N\C(=O)Nc1ccc(cc1)C#N)/N
InChI:   InChI=1/C16H12Cl2N4O/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.205 g/mol  logS: -5.66514  SlogP: 3.99685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841186  Sterimol/B1: 2.4088  Sterimol/B2: 4.02359  Sterimol/B3: 5.33228
  Sterimol/B4: 6.62194  Sterimol/L: 16.6949 
 
 Surface and Volume Properties
  Accessible surface: 571.367  Positive charged surface: 260.82  Negative charged surface: 310.547  Volume: 302.5
  Hydrophobic surface: 401.414  Hydrophilic surface: 169.953
 
 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.