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PUBCHEM-ZINC06060338

 MMsINC code: MMs03518012
Type: Neutral
Formula: C17H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=C/C=C\c1ccccc1)/C#N
InChI:   InChI=1/C17H12N2O2/c18-13-16(8-4-7-14-5-2-1-3-6-14)15-9-11-17(12-10-15)19(20)21/h1-12H/b7-4-,16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.295 g/mol  logS: -5.94207  SlogP: 4.21518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943286  Sterimol/B1: 2.54526  Sterimol/B2: 2.95941  Sterimol/B3: 4.09345
  Sterimol/B4: 8.74707  Sterimol/L: 14.4355 
 
 Surface and Volume Properties
  Accessible surface: 523.507  Positive charged surface: 229.762  Negative charged surface: 293.745  Volume: 266.75
  Hydrophobic surface: 374.925  Hydrophilic surface: 148.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.