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PUBCHEM-ZINC06131821

 MMsINC code: MMs03552306
Type: Neutral
Formula: C20H17N3O2
SMILES:   o1c(ccc1\C=N/C(=N\NC(=O)c1ccccc1)/c1ccccc1)C
InChI:   InChI=1/C20H17N3O2/c1-15-12-13-18(25-15)14-21-19(16-8-4-2-5-9-16)22-23-20(24)17-10-6-3-7-11-17/h2-14H,1H3,(H,23,24)/b21-14-,22-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -5.85309  SlogP: 3.79872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184736  Sterimol/B1: 2.38984  Sterimol/B2: 3.03175  Sterimol/B3: 5.93823
  Sterimol/B4: 8.97506  Sterimol/L: 14.1933 
 
 Surface and Volume Properties
  Accessible surface: 574.836  Positive charged surface: 317.693  Negative charged surface: 257.143  Volume: 324.875
  Hydrophobic surface: 494.93  Hydrophilic surface: 79.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.