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NCID-ZINC05520236

 MMsINC code: MMs02470296
Type: Neutral
Formula: C16H13Cl2NO
SMILES:   Clc1ccc2c(nc3c(cc(OC)cc3C)c2Cl)c1C
InChI:   InChI=1/C16H13Cl2NO/c1-8-6-10(20-3)7-12-14(18)11-4-5-13(17)9(2)16(11)19-15(8)12/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.192 g/mol  logS: -5.66  SlogP: 5.32024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129108  Sterimol/B1: 1.969  Sterimol/B2: 2.38877  Sterimol/B3: 2.5122
  Sterimol/B4: 8.38269  Sterimol/L: 15.6358 
 
 Surface and Volume Properties
  Accessible surface: 499.15  Positive charged surface: 257.364  Negative charged surface: 230.884  Volume: 274.375
  Hydrophobic surface: 470.992  Hydrophilic surface: 28.158
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.