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AURORAFEINCHEMIE-ZINC06744182

 MMsINC code: MMs00480811
Type: Neutral
Formula: C19H12N2O2
SMILES:   OC(=O)c1c2ncc(nc2ccc1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H12N2O2/c22-19(23)15-6-3-7-16-18(15)20-11-17(21-16)14-9-8-12-4-1-2-5-13(12)10-14/h1-11H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.317 g/mol  logS: -4.92654  SlogP: 4.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08807e-07  Sterimol/B1: 2.09816  Sterimol/B2: 2.09836  Sterimol/B3: 4.53483
  Sterimol/B4: 4.60969  Sterimol/L: 17.1038 
 
 Surface and Volume Properties
  Accessible surface: 527.715  Positive charged surface: 284.326  Negative charged surface: 226.782  Volume: 284.625
  Hydrophobic surface: 404.184  Hydrophilic surface: 123.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480812
AURORAFEINCHEMIE-ZINC06744182