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ENAMINE-ZINC01571073

 MMsINC code: MMs01242739
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1cc(N)c(cc1C)C
InChI:   InChI=1/C8H10N2O2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -2.21693  SlogP: 1.79384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348298  Sterimol/B1: 2.48337  Sterimol/B2: 2.5137  Sterimol/B3: 2.59644
  Sterimol/B4: 5.59456  Sterimol/L: 10.0378 
 
 Surface and Volume Properties
  Accessible surface: 343.063  Positive charged surface: 182.926  Negative charged surface: 160.137  Volume: 156.375
  Hydrophobic surface: 218.902  Hydrophilic surface: 124.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.