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PUBCHEM-ZINC06457595

 MMsINC code: MMs03743816
Type: Neutral
Formula: C13H10Cl2N2O2
SMILES:   Clc1cc(Cl)cc(N=Nc2ccc(OC)cc2)c1O
InChI:   InChI=1/C13H10Cl2N2O2/c1-19-10-4-2-9(3-5-10)16-17-12-7-8(14)6-11(15)13(12)18/h2-7,18H,1H3/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.141 g/mol  logS: -4.43469  SlogP: 5.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00502082  Sterimol/B1: 2.35399  Sterimol/B2: 2.39409  Sterimol/B3: 3.72179
  Sterimol/B4: 5.7462  Sterimol/L: 16.0202 
 
 Surface and Volume Properties
  Accessible surface: 516.392  Positive charged surface: 248.528  Negative charged surface: 267.865  Volume: 253
  Hydrophobic surface: 466.735  Hydrophilic surface: 49.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.