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PUBCHEM-ZINC03137040

 MMsINC code: MMs03000183
Type: Neutral
Formula: C8H6N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1C#N)C
InChI:   InChI=1/C8H6N2O2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.148 g/mol  logS: -2.99996  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176093  Sterimol/B1: 2.10371  Sterimol/B2: 2.51225  Sterimol/B3: 4.21528
  Sterimol/B4: 4.602  Sterimol/L: 10.2445 
 
 Surface and Volume Properties
  Accessible surface: 333.542  Positive charged surface: 143.354  Negative charged surface: 190.188  Volume: 147.125
  Hydrophobic surface: 194.075  Hydrophilic surface: 139.467
 
 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.