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ALFAAESAR-ZINC00153605

 MMsINC code: MMs00019953
Type: Neutral
Formula: C7H6N2O3
SMILES:   O=CNc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H6N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-5H,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -2.27348  SlogP: 1.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196281  Sterimol/B1: 2.17386  Sterimol/B2: 2.56452  Sterimol/B3: 2.80205
  Sterimol/B4: 5.88275  Sterimol/L: 11.3 
 
 Surface and Volume Properties
  Accessible surface: 329.696  Positive charged surface: 160.479  Negative charged surface: 169.217  Volume: 139.75
  Hydrophobic surface: 166.068  Hydrophilic surface: 163.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.