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PUBCHEM-ZINC05422378

 MMsINC code: MMs03264755
Type: Neutral
Formula: C9H6N2O2
SMILES:   O=[N+]([O-])c1nc2c(cc1)cccc2
InChI:   InChI=1/C9H6N2O2/c12-11(13)9-6-5-7-3-1-2-4-8(7)10-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.159 g/mol  logS: -3.07491  SlogP: 2.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.52191e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 3.8603
  Sterimol/B4: 4.41432  Sterimol/L: 11.5223 
 
 Surface and Volume Properties
  Accessible surface: 345.567  Positive charged surface: 140.429  Negative charged surface: 199.603  Volume: 154.75
  Hydrophobic surface: 231.56  Hydrophilic surface: 114.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.