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PUBCHEM-ZINC01853409

 MMsINC code: MMs02826993
Type: Neutral
Formula: C16H13NO2
SMILES:   O=[N+]([O-])c1cc(c2c(cc3c(c2)cccc3)c1C)C
InChI:   InChI=1/C16H13NO2/c1-10-7-16(17(18)19)11(2)15-9-13-6-4-3-5-12(13)8-14(10)15/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -6.56526  SlogP: 4.51804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146425  Sterimol/B1: 1.969  Sterimol/B2: 2.46498  Sterimol/B3: 2.50995
  Sterimol/B4: 7.76894  Sterimol/L: 13.8581 
 
 Surface and Volume Properties
  Accessible surface: 446.637  Positive charged surface: 203.707  Negative charged surface: 222.426  Volume: 241
  Hydrophobic surface: 375.011  Hydrophilic surface: 71.626
 
 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.