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CHEMDIV-ZINC03832436

 MMsINC code: MMs00916836
Type: Neutral
Formula: C4H4N4O4
SMILES:   O=[N+]([O-])c1nc([N+](=O)[O-])n(c1)C
InChI:   InChI=1/C4H4N4O4/c1-6-2-3(7(9)10)5-4(6)8(11)12/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.1 g/mol  logS: -2.37657  SlogP: 0.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227218  Sterimol/B1: 2.09833  Sterimol/B2: 2.42059  Sterimol/B3: 2.51271
  Sterimol/B4: 6.10167  Sterimol/L: 10.0696 
 
 Surface and Volume Properties
  Accessible surface: 315.959  Positive charged surface: 128.299  Negative charged surface: 187.66  Volume: 125.125
  Hydrophobic surface: 90.5136  Hydrophilic surface: 225.4454
 
 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.