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PUBCHEM-ZINC05896148

 MMsINC code: MMs03433565
Type: Neutral
Formula: C19H11Cl2N7
SMILES:   Clc1ccc(cc1)C=1n2nc(N)c(N=Nc3ccc(Cl)cc3)c2N=CC=1C#N
InChI:   InChI=1/C19H11Cl2N7/c20-13-3-1-11(2-4-13)17-12(9-22)10-24-19-16(18(23)27-28(17)19)26-25-15-7-5-14(21)6-8-15/h1-8,10H,(H2,23,27)/b26-25+

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Potential Energy
Epot(MMFF94)=91.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.252 g/mol  logS: -6.45162  SlogP: 5.50367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234531  Sterimol/B1: 2.36149  Sterimol/B2: 4.4376  Sterimol/B3: 4.83167
  Sterimol/B4: 5.27282  Sterimol/L: 20.5347 
 
 Surface and Volume Properties
  Accessible surface: 654.325  Positive charged surface: 291.714  Negative charged surface: 362.61  Volume: 348.375
  Hydrophobic surface: 478.597  Hydrophilic surface: 175.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.