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PUBCHEM-ZINC05420118

 MMsINC code: MMs03263622
Type: Neutral
Formula: C7H6N2O2
SMILES:   o1[n+]([O-])c2c(n1)c(ccc2)C
InChI:   InChI=1/C7H6N2O2/c1-5-3-2-4-6-7(5)8-11-9(6)10/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -2.33329  SlogP: 0.76962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240327  Sterimol/B1: 2.10253  Sterimol/B2: 2.51225  Sterimol/B3: 3.32273
  Sterimol/B4: 5.2368  Sterimol/L: 10.1155 
 
 Surface and Volume Properties
  Accessible surface: 310.187  Positive charged surface: 128.162  Negative charged surface: 182.025  Volume: 130
  Hydrophobic surface: 225.036  Hydrophilic surface: 85.151
 
 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.