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PUBCHEM-ZINC05782772

 MMsINC code: MMs03384053
Type: Neutral
Formula: C19H13NO
SMILES:   O=Cc1c2c(nc3c1ccc1c3cccc1)c(ccc2)C
InChI:   InChI=1/C19H13NO/c1-12-5-4-8-15-17(11-21)16-10-9-13-6-2-3-7-14(13)19(16)20-18(12)15/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.319 g/mol  logS: -5.86456  SlogP: 4.66212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00484393  Sterimol/B1: 2.05422  Sterimol/B2: 2.10779  Sterimol/B3: 2.5125
  Sterimol/B4: 8.51499  Sterimol/L: 14.0897 
 
 Surface and Volume Properties
  Accessible surface: 477.169  Positive charged surface: 252.648  Negative charged surface: 202.716  Volume: 266.75
  Hydrophobic surface: 407.054  Hydrophilic surface: 70.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.