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NCID-ZINC04994236

 MMsINC code: MMs02425511
Type: Neutral
Formula: C16H12N2O
SMILES:   [O-][n+]1nc2c(cccc2)c(c1)\C=C/c1ccccc1
InChI:   InChI=1/C16H12N2O/c19-18-12-14(11-10-13-6-2-1-3-7-13)15-8-4-5-9-16(15)17-18/h1-12H/b11-10-

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Potential Energy
Epot(MMFF94)=87.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.285 g/mol  logS: -4.86026  SlogP: 3.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111366  Sterimol/B1: 2.40584  Sterimol/B2: 3.13132  Sterimol/B3: 4.95628
  Sterimol/B4: 5.85615  Sterimol/L: 13.6033 
 
 Surface and Volume Properties
  Accessible surface: 452.023  Positive charged surface: 218.739  Negative charged surface: 230.413  Volume: 242.25
  Hydrophobic surface: 388.117  Hydrophilic surface: 63.906
 
 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.