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PUBCHEM-ZINC05495675

 MMsINC code: MMs03286409
Type: Neutral
Formula: C18H14N2O2
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccc(cc2)C(=O)C)cc1
InChI:   InChI=1/C18H14N2O2/c1-12(21)13-6-8-14(9-7-13)19-20-17-10-11-18(22)16-5-3-2-4-15(16)17/h2-11,22H,1H3/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -5.10588  SlogP: 5.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00346934  Sterimol/B1: 2.37341  Sterimol/B2: 2.37654  Sterimol/B3: 3.84992
  Sterimol/B4: 6.2099  Sterimol/L: 16.554 
 
 Surface and Volume Properties
  Accessible surface: 536.823  Positive charged surface: 274.47  Negative charged surface: 251.282  Volume: 280.75
  Hydrophobic surface: 451.123  Hydrophilic surface: 85.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.