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NCID-ZINC05664633

 MMsINC code: MMs02485289
Type: Neutral
Formula: C5H5N3O4
SMILES:   O=[N+]([O-])c1cn(cc1[N+](=O)[O-])C
InChI:   InChI=1/C5H5N3O4/c1-6-2-4(7(9)10)5(3-6)8(11)12/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.112 g/mol  logS: -1.30257  SlogP: 1.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020995  Sterimol/B1: 2.10295  Sterimol/B2: 2.5132  Sterimol/B3: 4.60099
  Sterimol/B4: 4.60134  Sterimol/L: 9.6339 
 
 Surface and Volume Properties
  Accessible surface: 317.172  Positive charged surface: 145.559  Negative charged surface: 171.614  Volume: 131.875
  Hydrophobic surface: 134.715  Hydrophilic surface: 182.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.