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CHEMSTAR-ZINC04502161

 MMsINC code: MMs01112566
Type: Neutral
Formula: C21H16Cl2N2O2
SMILES:   Clc1ccccc1Cc1cc(\C=N/NC(=O)c2ccc(Cl)cc2)c(O)cc1
InChI:   InChI=1/C21H16Cl2N2O2/c22-18-8-6-15(7-9-18)21(27)25-24-13-17-12-14(5-10-20(17)26)11-16-3-1-2-4-19(16)23/h1-10,12-13,26H,11H2,(H,25,27)/b24-13-

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Potential Energy
Epot(MMFF94)=135.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.277 g/mol  logS: -6.44771  SlogP: 5.05367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185662  Sterimol/B1: 3.30053  Sterimol/B2: 4.07178  Sterimol/B3: 4.52713
  Sterimol/B4: 8.97244  Sterimol/L: 14.4684 
 
 Surface and Volume Properties
  Accessible surface: 615.25  Positive charged surface: 289.912  Negative charged surface: 325.338  Volume: 358.5
  Hydrophobic surface: 492.877  Hydrophilic surface: 122.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.