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NCID-ZINC05479756

 MMsINC code: MMs02465372
Type: Neutral
Formula: C5H5N5O4
SMILES:   O=C1N=CNC(NNC=O)=C1[N+](=O)[O-]
InChI:   InChI=1/C5H5N5O4/c11-2-8-9-4-3(10(13)14)5(12)7-1-6-4/h1-2H,(H,8,11)(H2,6,7,9,12)

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Potential Energy
Epot(MMFF94)=39.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.126 g/mol  logS: -1.51004  SlogP: -2.1591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00113877  Sterimol/B1: 2.0973  Sterimol/B2: 2.13462  Sterimol/B3: 2.56054
  Sterimol/B4: 6.67786  Sterimol/L: 11.4869 
 
 Surface and Volume Properties
  Accessible surface: 341.058  Positive charged surface: 179.432  Negative charged surface: 161.626  Volume: 145.25
  Hydrophobic surface: 39.0607  Hydrophilic surface: 301.9973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.