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ASINEX-ZINC04149825

 MMsINC code: MMs00310935
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1cc(cc(OCC)c1O)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H16ClN3O2/c1-3-25-17-9-12(8-14(20)18(17)24)7-13(10-21)19-22-15-5-4-11(2)6-16(15)23-19/h4-9,24H,3H2,1-2H3,(H,22,23)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -5.49449  SlogP: 4.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254905  Sterimol/B1: 2.50611  Sterimol/B2: 2.7073  Sterimol/B3: 3.74953
  Sterimol/B4: 9.00158  Sterimol/L: 17.5991 
 
 Surface and Volume Properties
  Accessible surface: 617.325  Positive charged surface: 344.301  Negative charged surface: 273.023  Volume: 323.75
  Hydrophobic surface: 457.193  Hydrophilic surface: 160.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.