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PUBCHEM-ZINC00035279

 MMsINC code: MMs02628060
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1ccc(cc1)-c1nn(c2c1cccc2)Cc1ccc(O)cc1
InChI:   InChI=1/C20H16N2O2/c23-16-9-5-14(6-10-16)13-22-19-4-2-1-3-18(19)20(21-22)15-7-11-17(24)12-8-15/h1-12,23-24H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -5.00079  SlogP: 4.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111832  Sterimol/B1: 2.44282  Sterimol/B2: 3.4017  Sterimol/B3: 4.60112
  Sterimol/B4: 8.85718  Sterimol/L: 15.8022 
 
 Surface and Volume Properties
  Accessible surface: 571.078  Positive charged surface: 323.288  Negative charged surface: 242.508  Volume: 307.25
  Hydrophobic surface: 443.517  Hydrophilic surface: 127.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.