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NCID-ZINC01688998

 MMsINC code: MMs02321588
Type: Neutral
Formula: C16H9NO
SMILES:   O=C1c2c(-c3c1nc1c(c3)cccc1)cccc2
InChI:   InChI=1/C16H9NO/c18-16-12-7-3-2-6-11(12)13-9-10-5-1-4-8-14(10)17-15(13)16/h1-9H

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Potential Energy
Epot(MMFF94)=87.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.254 g/mol  logS: -4.98003  SlogP: 3.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.6937e-08  Sterimol/B1: 2.09702  Sterimol/B2: 2.09851  Sterimol/B3: 3.06122
  Sterimol/B4: 5.85444  Sterimol/L: 14.2389 
 
 Surface and Volume Properties
  Accessible surface: 435.088  Positive charged surface: 209.143  Negative charged surface: 209.271  Volume: 223.125
  Hydrophobic surface: 357.148  Hydrophilic surface: 77.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.