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PUBCHEM-ZINC04088512

 MMsINC code: MMs03089231
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1c(N)c(ccc1C)C
InChI:   InChI=1/C8H10N2O2/c1-5-3-4-6(2)8(7(5)9)10(11)12/h3-4H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0874 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: 0.0510765  Sterimol/B1: 2.86274  Sterimol/B2: 2.86753  Sterimol/B3: 3.77806
  Sterimol/B4: 4.62964  Sterimol/L: 9.71678 
 
 Surface and Volume Properties
  Accessible surface: 348.144  Positive charged surface: 177.792  Negative charged surface: 170.352  Volume: 155.125
  Hydrophobic surface: 233.229  Hydrophilic surface: 114.915
 
 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.