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ASINEX-ZINC00344392

 MMsINC code: MMs00121583
Type: Neutral
Formula: C17H14Cl2N2O
SMILES:   Clc1cc(Nc2cc(nc3c2cc(OC)cc3)C)ccc1Cl
InChI:   InChI=1/C17H14Cl2N2O/c1-10-7-17(21-11-3-5-14(18)15(19)8-11)13-9-12(22-2)4-6-16(13)20-10/h3-9H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.218 g/mol  logS: -5.42609  SlogP: 5.60222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365748  Sterimol/B1: 2.28794  Sterimol/B2: 3.14249  Sterimol/B3: 3.55731
  Sterimol/B4: 9.05978  Sterimol/L: 16.2864 
 
 Surface and Volume Properties
  Accessible surface: 554.455  Positive charged surface: 285.626  Negative charged surface: 263.24  Volume: 297.875
  Hydrophobic surface: 515.693  Hydrophilic surface: 38.762
 
 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.