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ENAMINE-ZINC00169291

 MMsINC code: MMs01226074
Type: Neutral
Formula: C6H7NO2
SMILES:   o1c(ccc1\C=N\O)C
InChI:   InChI=1/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -1.27117  SlogP: 1.39612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157156  Sterimol/B1: 2.09829  Sterimol/B2: 2.41993  Sterimol/B3: 2.51212
  Sterimol/B4: 5.14527  Sterimol/L: 10.8923 
 
 Surface and Volume Properties
  Accessible surface: 318.67  Positive charged surface: 187.208  Negative charged surface: 131.463  Volume: 120.625
  Hydrophobic surface: 204.453  Hydrophilic surface: 114.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.