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ASINEX-ZINC00317620

 MMsINC code: MMs00117470
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc(N(C(=O)C)c2nc(cc(C)c2C#N)C)c(OC)cc1
InChI:   InChI=1/C17H16ClN3O2/c1-10-7-11(2)20-17(14(10)9-19)21(12(3)22)15-8-13(18)5-6-16(15)23-4/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -4.28823  SlogP: 3.91672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286668  Sterimol/B1: 2.80171  Sterimol/B2: 4.52097  Sterimol/B3: 6.47389
  Sterimol/B4: 6.63626  Sterimol/L: 12.3793 
 
 Surface and Volume Properties
  Accessible surface: 556.032  Positive charged surface: 304.177  Negative charged surface: 251.855  Volume: 304.625
  Hydrophobic surface: 476.087  Hydrophilic surface: 79.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.