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ALFAAESAR-ZINC04085943

 MMsINC code: MMs00024502
Type: Neutral
Formula: C5H5N3O2
SMILES:   O=[N+]([O-])c1ncccc1N
InChI:   InChI=1/C5H5N3O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.114 g/mol  logS: -0.94911  SlogP: 0.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139966  Sterimol/B1: 2.28767  Sterimol/B2: 2.40235  Sterimol/B3: 3.40771
  Sterimol/B4: 4.5394  Sterimol/L: 8.95372 
 
 Surface and Volume Properties
  Accessible surface: 285.661  Positive charged surface: 154.242  Negative charged surface: 131.419  Volume: 114.625
  Hydrophobic surface: 135.792  Hydrophilic surface: 149.869
 
 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.