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PUBCHEM-ZINC06933370

 MMsINC code: MMs03906645
Type: Neutral
Formula: C19H16Cl2N4O2
SMILES:   Clc1n(nc(C)c1\C=N\NC(=O)c1ccccc1O)Cc1ccc(Cl)cc1
InChI:   InChI=1/C19H16Cl2N4O2/c1-12-16(10-22-23-19(27)15-4-2-3-5-17(15)26)18(21)25(24-12)11-13-6-8-14(20)9-7-13/h2-10,26H,11H2,1H3,(H,23,27)/b22-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.269 g/mol  logS: -5.36738  SlogP: 4.28252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489962  Sterimol/B1: 2.1669  Sterimol/B2: 4.21503  Sterimol/B3: 4.50928
  Sterimol/B4: 9.10409  Sterimol/L: 18.7107 
 
 Surface and Volume Properties
  Accessible surface: 655.08  Positive charged surface: 334.891  Negative charged surface: 320.189  Volume: 355.5
  Hydrophobic surface: 529.334  Hydrophilic surface: 125.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.