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NCID-ZINC00061103

 MMsINC code: MMs02213344
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1ccccc1\C=N\c1ccccc1\N=C\c1ccccc1O
InChI:   InChI=1/C20H16N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-14,23-24H/b21-13+,22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -4.51046  SlogP: 4.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712977  Sterimol/B1: 2.74181  Sterimol/B2: 3.32737  Sterimol/B3: 4.15894
  Sterimol/B4: 8.75915  Sterimol/L: 15.2786 
 
 Surface and Volume Properties
  Accessible surface: 573.221  Positive charged surface: 343.988  Negative charged surface: 229.233  Volume: 311.625
  Hydrophobic surface: 497.809  Hydrophilic surface: 75.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.