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ASINEX-ZINC04922169

 MMsINC code: MMs00404541
Type: Neutral
Formula: C19H17ClN6O
SMILES:   Clc1ccccc1Cn1nnc2c1ncnc2Nc1cc(ccc1OC)C
InChI:   InChI=1/C19H17ClN6O/c1-12-7-8-16(27-2)15(9-12)23-18-17-19(22-11-21-18)26(25-24-17)10-13-5-3-4-6-14(13)20/h3-9,11H,10H2,1-2H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.839 g/mol  logS: -5.6761  SlogP: 4.25002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562406  Sterimol/B1: 1.969  Sterimol/B2: 3.77126  Sterimol/B3: 4.02563
  Sterimol/B4: 8.83273  Sterimol/L: 16.4023 
 
 Surface and Volume Properties
  Accessible surface: 607.477  Positive charged surface: 383.171  Negative charged surface: 224.306  Volume: 342.125
  Hydrophobic surface: 488.468  Hydrophilic surface: 119.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.