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NCID-ZINC01653977

 MMsINC code: MMs02292834
Type: Neutral
Formula: C20H11NO3
SMILES:   O=C1c2c(nc3c(cccc3)c2C(C=O)=C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H11NO3/c1-11(10-22)16-14-8-4-5-9-15(14)21-18-17(16)19(23)12-6-2-3-7-13(12)20(18)24/h2-10H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.312 g/mol  logS: -5.13839  SlogP: 3.2223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410791  Sterimol/B1: 2.41597  Sterimol/B2: 2.64066  Sterimol/B3: 5.24366
  Sterimol/B4: 7.8197  Sterimol/L: 14.7931 
 
 Surface and Volume Properties
  Accessible surface: 513.559  Positive charged surface: 276.293  Negative charged surface: 233.713  Volume: 287.875
  Hydrophobic surface: 358.71  Hydrophilic surface: 154.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.