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NCID-ZINC01749332

 MMsINC code: MMs02361679
Type: Neutral
Formula: C17H12N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C\C=C(\C#N)/c1ccccc1
InChI:   InChI=1/C17H12N2O2/c18-13-16(15-8-2-1-3-9-15)10-4-6-14-7-5-11-17(12-14)19(20)21/h1-12H/b6-4+,16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4202 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: 0.0294291  Sterimol/B1: 3.21494  Sterimol/B2: 3.37983  Sterimol/B3: 3.81709
  Sterimol/B4: 5.79654  Sterimol/L: 17.7477 
 
 Surface and Volume Properties
  Accessible surface: 534.31  Positive charged surface: 224.102  Negative charged surface: 310.208  Volume: 270.125
  Hydrophobic surface: 387.597  Hydrophilic surface: 146.713
 
 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.