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ALFAAESAR-ZINC01700197

 MMsINC code: MMs00021980
Type: Neutral
Formula: C8H7NO2
SMILES:   O=[N+]([O-])\C=C\c1ccccc1
InChI:   InChI=1/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -2.39172  SlogP: 1.934  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.16045e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09894  Sterimol/B3: 3.53503
  Sterimol/B4: 4.14633  Sterimol/L: 11.6603 
 
 Surface and Volume Properties
  Accessible surface: 336.192  Positive charged surface: 144.33  Negative charged surface: 191.862  Volume: 141.625
  Hydrophobic surface: 246.831  Hydrophilic surface: 89.361
 
 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.