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PUBCHEM-ZINC03704631

MMsINC code: MMs03050672

Type: Neutral
Formula: C16H12Cl2N2O2
SMILES:   Clc1cc(OCc2ccccc2)c(Cl)cc1-c1noc(N)c1
InChI:   InChI=1/C16H12Cl2N2O2/c17-12-7-15(21-9-10-4-2-1-3-5-10)13(18)6-11(12)14-8-16(19)22-20-14/h1-8H,9,19H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.19 g/mol  logS: -5.74541  SlogP: 5.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355812  Sterimol/B1: 3.61706  Sterimol/B2: 3.62005  Sterimol/B3: 4.53749
  Sterimol/B4: 5.36725  Sterimol/L: 18.5373 
 
 Surface and Volume Properties
  Accessible surface: 558.141  Positive charged surface: 258.336  Negative charged surface: 299.805  Volume: 286.375
  Hydrophobic surface: 449.076  Hydrophilic surface: 109.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.