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ALFAAESAR-ZINC04044869

 MMsINC code: MMs00024493
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=[N+]([O-])c1ccc(N)cc1N
InChI:   InChI=1/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.61687  SlogP: 0.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102351  Sterimol/B1: 2.41631  Sterimol/B2: 2.44457  Sterimol/B3: 2.79215
  Sterimol/B4: 5.33222  Sterimol/L: 10.0589 
 
 Surface and Volume Properties
  Accessible surface: 315.306  Positive charged surface: 170.506  Negative charged surface: 144.8  Volume: 131.375
  Hydrophobic surface: 125.895  Hydrophilic surface: 189.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.