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NCID-ZINC01668005

 MMsINC code: MMs02304127
Type: Neutral
Formula: C16H11NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C/1\C=Cc2c\1cccc2
InChI:   InChI=1/C16H11NO2/c18-17(19)15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)14/h1-11H/b14-11-

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Potential Energy
Epot(MMFF94)=107.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.269 g/mol  logS: -5.37365  SlogP: 4.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602765  Sterimol/B1: 2.44908  Sterimol/B2: 2.46482  Sterimol/B3: 3.5682
  Sterimol/B4: 7.14201  Sterimol/L: 13.5214 
 
 Surface and Volume Properties
  Accessible surface: 453.316  Positive charged surface: 208.317  Negative charged surface: 244.999  Volume: 238.25
  Hydrophobic surface: 371.75  Hydrophilic surface: 81.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.