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KEYORGANICS-ZINC04038238

 MMsINC code: MMs02117836
Type: Neutral
Formula: C14H14Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1-n1nc(C)c(C(OCC)=O)c1C
InChI:   InChI=1/C14H14Cl2N2O2/c1-4-20-14(19)13-8(2)17-18(9(13)3)12-7-10(15)5-6-11(12)16/h5-7H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.184 g/mol  logS: -4.34309  SlogP: 3.97264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918353  Sterimol/B1: 2.77501  Sterimol/B2: 3.34407  Sterimol/B3: 4.94334
  Sterimol/B4: 6.28493  Sterimol/L: 15.4145 
 
 Surface and Volume Properties
  Accessible surface: 545.065  Positive charged surface: 258.853  Negative charged surface: 286.211  Volume: 276.25
  Hydrophobic surface: 476.87  Hydrophilic surface: 68.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.