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PUBCHEM-ZINC05782811

 MMsINC code: MMs03384074
Type: Neutral
Formula: C18H14N2O3
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccccc2C)cc1C(O)=O
InChI:   InChI=1/C18H14N2O3/c1-11-6-2-5-9-15(11)19-20-16-10-14(18(22)23)17(21)13-8-4-3-7-12(13)16/h2-10,21H,1H3,(H,22,23)/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.92348  SlogP: 4.96742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482013  Sterimol/B1: 2.16461  Sterimol/B2: 2.50951  Sterimol/B3: 4.23163
  Sterimol/B4: 7.86499  Sterimol/L: 14.671 
 
 Surface and Volume Properties
  Accessible surface: 540.683  Positive charged surface: 288.388  Negative charged surface: 241.111  Volume: 286.25
  Hydrophobic surface: 414.729  Hydrophilic surface: 125.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03384075
PUBCHEM-ZINC05782811