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KEYORGANICS-ZINC04025045

 MMsINC code: MMs02117191
Type: Neutral
Formula: C24H18ClN3O
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC=C2C)c1\C=C(/C#N)\c1ccc(OC)cc1
InChI:   InChI=1/C24H18ClN3O/c1-16-4-3-13-28-22(14-19(15-26)17-7-11-21(29-2)12-8-17)23(27-24(16)28)18-5-9-20(25)10-6-18/h3-14H,1-2H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.881 g/mol  logS: -6.59968  SlogP: 6.16388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659197  Sterimol/B1: 2.90058  Sterimol/B2: 4.48087  Sterimol/B3: 5.48188
  Sterimol/B4: 8.42445  Sterimol/L: 18.0199 
 
 Surface and Volume Properties
  Accessible surface: 658.392  Positive charged surface: 358.349  Negative charged surface: 300.043  Volume: 380.375
  Hydrophobic surface: 603.366  Hydrophilic surface: 55.026
 
 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.