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ASINEX-ZINC04149246

 MMsINC code: MMs00310843
Type: Neutral
Formula: C20H16N2O
SMILES:   O=C1NC(=CC(=N1)\C=C\c1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C20H16N2O/c23-20-21-18(13-11-16-7-3-1-4-8-16)15-19(22-20)14-12-17-9-5-2-6-10-17/h1-15H,(H,21,22,23)/b13-11+,14-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.361 g/mol  logS: -5.51284  SlogP: 4.4613  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87003e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10319  Sterimol/B3: 3.35335
  Sterimol/B4: 7.00202  Sterimol/L: 19.5625 
 
 Surface and Volume Properties
  Accessible surface: 591.643  Positive charged surface: 287.688  Negative charged surface: 303.956  Volume: 303.5
  Hydrophobic surface: 507.102  Hydrophilic surface: 84.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.