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PUBCHEM-ZINC05426022

 MMsINC code: MMs03266790
Type: Neutral
Formula: C5H8N4O4
SMILES:   OC(=O)C1NC(=NCC1)N[N+](=O)[O-]
InChI:   InChI=1/C5H8N4O4/c10-4(11)3-1-2-6-5(7-3)8-9(12)13/h3H,1-2H2,(H,10,11)(H2,6,7,8)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-9.13731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.143 g/mol  logS: -0.91818  SlogP: -1.4298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609382  Sterimol/B1: 2.55315  Sterimol/B2: 3.06871  Sterimol/B3: 3.32811
  Sterimol/B4: 4.74283  Sterimol/L: 12.1464 
 
 Surface and Volume Properties
  Accessible surface: 348.013  Positive charged surface: 205.161  Negative charged surface: 142.853  Volume: 144.625
  Hydrophobic surface: 107.088  Hydrophilic surface: 240.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03266791
PUBCHEM-ZINC05426022