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PUBCHEM-ZINC02166290

 MMsINC code: MMs02878952
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1cc(N)c(cc1)CC
InChI:   InChI=1/C8H10N2O2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -2.57168  SlogP: 1.73937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705767  Sterimol/B1: 2.08169  Sterimol/B2: 3.43596  Sterimol/B3: 3.49527
  Sterimol/B4: 4.68093  Sterimol/L: 11.4474 
 
 Surface and Volume Properties
  Accessible surface: 345.855  Positive charged surface: 180.782  Negative charged surface: 165.073  Volume: 157.125
  Hydrophobic surface: 193.747  Hydrophilic surface: 152.108
 
 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.