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CHEMBRIDGE-ZINC01000360

 MMsINC code: MMs00651422
Type: Neutral
Formula: C20H13Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C1=Nc2c(cccc2)C(=O)N1c1nccc(c1)C
InChI:   InChI=1/C20H13Cl2N3O/c1-12-8-9-23-18(10-12)25-19(14-7-6-13(21)11-16(14)22)24-17-5-3-2-4-15(17)20(25)26/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.25 g/mol  logS: -6.67284  SlogP: 5.43552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126978  Sterimol/B1: 2.24832  Sterimol/B2: 3.27659  Sterimol/B3: 6.45451
  Sterimol/B4: 7.43611  Sterimol/L: 14.1974 
 
 Surface and Volume Properties
  Accessible surface: 567.633  Positive charged surface: 280.616  Negative charged surface: 287.017  Volume: 332.125
  Hydrophobic surface: 524.76  Hydrophilic surface: 42.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.