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NCID-ZINC04523182

 MMsINC code: MMs02389685
Type: Neutral
Formula: C6H8N4O4
SMILES:   O(C)c1nc(OC)nc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C6H8N4O4/c1-13-5-3(10(11)12)4(7)8-6(9-5)14-2/h1-2H3,(H2,7,8,9)

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Potential Energy
Epot(MMFF94)=17.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: -2.12387  SlogP: -0.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448152  Sterimol/B1: 1.969  Sterimol/B2: 2.86499  Sterimol/B3: 2.86504
  Sterimol/B4: 6.96119  Sterimol/L: 10.8225 
 
 Surface and Volume Properties
  Accessible surface: 380.195  Positive charged surface: 267.147  Negative charged surface: 113.048  Volume: 161.75
  Hydrophobic surface: 183.251  Hydrophilic surface: 196.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.