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FRINTON-ZINC06129940

 MMsINC code: MMs01728168
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1ccccc1N(C)C
InChI:   InChI=1/C8H10N2O2/c1-9(2)7-5-3-4-6-8(7)10(11)12/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -2.10252  SlogP: 1.6608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200093  Sterimol/B1: 2.38414  Sterimol/B2: 4.10213  Sterimol/B3: 4.76288
  Sterimol/B4: 5.20768  Sterimol/L: 9.73697 
 
 Surface and Volume Properties
  Accessible surface: 347.204  Positive charged surface: 215.491  Negative charged surface: 131.713  Volume: 157.875
  Hydrophobic surface: 276.291  Hydrophilic surface: 70.913
 
 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.