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ACROSORGANICS-ZINC04181048

 MMsINC code: MMs00016666
Type: Neutral
Formula: C14H9NO2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.231 g/mol  logS: -3.7895  SlogP: 3.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182863  Sterimol/B1: 2.78462  Sterimol/B2: 2.9541  Sterimol/B3: 4.63961
  Sterimol/B4: 5.30293  Sterimol/L: 12.0662 
 
 Surface and Volume Properties
  Accessible surface: 416.121  Positive charged surface: 201.193  Negative charged surface: 203.856  Volume: 207.625
  Hydrophobic surface: 307.908  Hydrophilic surface: 108.213
 
 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


MMs00016667
ACROSORGANICS-ZINC04181048