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PUBCHEM-ZINC05399440

 MMsINC code: MMs03257862
Type: Neutral
Formula: C15H12N2O2
SMILES:   Oc1cc(ccc1)CC1=Nc2c(NC1=O)cccc2
InChI:   InChI=1/C15H12N2O2/c18-11-5-3-4-10(8-11)9-14-15(19)17-13-7-2-1-6-12(13)16-14/h1-8,18H,9H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=71.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -3.65887  SlogP: 2.65947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112179  Sterimol/B1: 2.55602  Sterimol/B2: 3.82332  Sterimol/B3: 3.92937
  Sterimol/B4: 7.60051  Sterimol/L: 12.8862 
 
 Surface and Volume Properties
  Accessible surface: 463.958  Positive charged surface: 276.999  Negative charged surface: 186.959  Volume: 239.625
  Hydrophobic surface: 341.518  Hydrophilic surface: 122.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.