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NCID-ZINC01640023

 MMsINC code: MMs02282140
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1ccccc1\N=C\c1ccc(cc1)\C=N\c1ccccc1O
InChI:   InChI=1/C20H16N2O2/c23-19-7-3-1-5-17(19)21-13-15-9-11-16(12-10-15)14-22-18-6-2-4-8-20(18)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)=95.3898 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: 0.0369377  Sterimol/B1: 2.8491  Sterimol/B2: 3.95323  Sterimol/B3: 4.53215
  Sterimol/B4: 4.65509  Sterimol/L: 20.3949 
 
 Surface and Volume Properties
  Accessible surface: 602.889  Positive charged surface: 362.49  Negative charged surface: 240.399  Volume: 313.375
  Hydrophobic surface: 481.945  Hydrophilic surface: 120.944
 
 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.