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PUBCHEM-ZINC05730318

 MMsINC code: MMs03362450
Type: Neutral
Formula: C18H14N2O3
SMILES:   Oc1c2c(cccc2)c(N=NC(=O)c2ccc(O)cc2)cc1C
InChI:   InChI=1/C18H14N2O3/c1-11-10-16(14-4-2-3-5-15(14)17(11)22)19-20-18(23)12-6-8-13(21)9-7-12/h2-10,21-22H,1H3/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.92348  SlogP: 4.48352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472361  Sterimol/B1: 1.969  Sterimol/B2: 2.08266  Sterimol/B3: 2.50463
  Sterimol/B4: 8.72784  Sterimol/L: 16.642 
 
 Surface and Volume Properties
  Accessible surface: 549.031  Positive charged surface: 292.203  Negative charged surface: 246.208  Volume: 287.125
  Hydrophobic surface: 417.343  Hydrophilic surface: 131.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.