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IBS-ZINC05031648

MMsINC code: MMs01916159

Type: Neutral
Formula: C19H13NO2
SMILES:   O1c2c(cc3c(c2)cccc3)C(=O)C(c2ccccc2)=C1N
InChI:   InChI=1/C19H13NO2/c20-19-17(12-6-2-1-3-7-12)18(21)15-10-13-8-4-5-9-14(13)11-16(15)22-19/h1-11H,20H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.318 g/mol  logS: -6.18328  SlogP: 3.7424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337828  Sterimol/B1: 3.27245  Sterimol/B2: 3.34427  Sterimol/B3: 3.36267
  Sterimol/B4: 5.59261  Sterimol/L: 16.5319 
 
 Surface and Volume Properties
  Accessible surface: 511.66  Positive charged surface: 278.844  Negative charged surface: 221.745  Volume: 273.25
  Hydrophobic surface: 433.484  Hydrophilic surface: 78.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.