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PUBCHEM-ZINC04085834

 MMsINC code: MMs03089019
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1NC(=NC(N)=C1[N+](=O)[O-])C
InChI:   InChI=1/C5H6N4O3/c1-2-7-4(6)3(9(11)12)5(10)8-2/h1H3,(H3,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -1.54634  SlogP: -1.0609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182037  Sterimol/B1: 2.09364  Sterimol/B2: 2.51211  Sterimol/B3: 3.69727
  Sterimol/B4: 4.83081  Sterimol/L: 10.2094 
 
 Surface and Volume Properties
  Accessible surface: 319.201  Positive charged surface: 174.984  Negative charged surface: 144.217  Volume: 131.5
  Hydrophobic surface: 84.3901  Hydrophilic surface: 234.8109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.