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PUBCHEM-ZINC04085840

 MMsINC code: MMs03089025
Type: Neutral
Formula: C5H6N4O4
SMILES:   O=C1NC(=O)N(C)C(N)=C1[N+](=O)[O-]
InChI:   InChI=1/C5H6N4O4/c1-8-3(6)2(9(12)13)4(10)7-5(8)11/h6H2,1H3,(H,7,10,11)

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Potential Energy
Epot(MMFF94)=9.84938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.127 g/mol  logS: -1.17944  SlogP: -1.4275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0229333  Sterimol/B1: 2.09884  Sterimol/B2: 2.51319  Sterimol/B3: 3.4283
  Sterimol/B4: 4.89211  Sterimol/L: 10.0156 
 
 Surface and Volume Properties
  Accessible surface: 316.902  Positive charged surface: 178.616  Negative charged surface: 138.286  Volume: 137.75
  Hydrophobic surface: 69.8951  Hydrophilic surface: 247.0069
 
 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.