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PUBCHEM-ZINC06224709

 MMsINC code: MMs03619736
Type: Neutral
Formula: C13H8Cl3N3O2
SMILES:   Clc1cc(cc(Cl)c1O)\C=N\NC(=O)c1cccnc1Cl
InChI:   InChI=1/C13H8Cl3N3O2/c14-9-4-7(5-10(15)11(9)20)6-18-19-13(21)8-2-1-3-17-12(8)16/h1-6,20H,(H,19,21)/b18-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.585 g/mol  logS: -4.43219  SlogP: 3.5113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00126748  Sterimol/B1: 2.097  Sterimol/B2: 2.23254  Sterimol/B3: 3.20691
  Sterimol/B4: 6.33154  Sterimol/L: 17.0563 
 
 Surface and Volume Properties
  Accessible surface: 537.769  Positive charged surface: 225.633  Negative charged surface: 312.136  Volume: 272.25
  Hydrophobic surface: 408.698  Hydrophilic surface: 129.071
 
 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.