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PUBCHEM-ZINC04238204

 MMsINC code: MMs03105892
Type: Neutral
Formula: C19H12Cl2N4O
SMILES:   Clc1ccccc1CN1c2ncncc2N=C(c2cc(Cl)ccc2)C1=O
InChI:   InChI=1/C19H12Cl2N4O/c20-14-6-3-5-12(8-14)17-19(26)25(10-13-4-1-2-7-15(13)21)18-16(24-17)9-22-11-23-18/h1-9,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.238 g/mol  logS: -6.30396  SlogP: 4.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070133  Sterimol/B1: 2.64843  Sterimol/B2: 4.40174  Sterimol/B3: 4.55955
  Sterimol/B4: 6.90066  Sterimol/L: 15.7762 
 
 Surface and Volume Properties
  Accessible surface: 570.982  Positive charged surface: 302.035  Negative charged surface: 268.947  Volume: 328.375
  Hydrophobic surface: 481.647  Hydrophilic surface: 89.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.