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NCID-ZINC04946554

 MMsINC code: MMs02418208
Type: Neutral
Formula: C16H13NO2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C/C=C/c1ccccc1
InChI:   InChI=1/C16H13NO2/c18-17(19)16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-13H/b9-4+,10-5-

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Potential Energy
Epot(MMFF94)=117.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -6.18201  SlogP: 4.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503556  Sterimol/B1: 2.34635  Sterimol/B2: 4.10783  Sterimol/B3: 4.13442
  Sterimol/B4: 6.42474  Sterimol/L: 13.902 
 
 Surface and Volume Properties
  Accessible surface: 477.966  Positive charged surface: 216.054  Negative charged surface: 261.912  Volume: 249.875
  Hydrophobic surface: 407.197  Hydrophilic surface: 70.769
 
 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.