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ALFAAESAR-ZINC00161242

 MMsINC code: MMs00020444
Type: Neutral
Formula: C7H6N2O2
SMILES:   o1[n+]([O-])c2c(n1)cc(cc2)C
InChI:   InChI=1/C7H6N2O2/c1-5-2-3-7-6(4-5)8-11-9(7)10/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -2.64674  SlogP: 0.76962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194348  Sterimol/B1: 2.10211  Sterimol/B2: 2.51215  Sterimol/B3: 3.72916
  Sterimol/B4: 3.98049  Sterimol/L: 10.3939 
 
 Surface and Volume Properties
  Accessible surface: 311.725  Positive charged surface: 126.009  Negative charged surface: 185.716  Volume: 129.75
  Hydrophobic surface: 219.272  Hydrophilic surface: 92.453
 
 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.