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PUBCHEM-ZINC05575542

 MMsINC code: MMs03311531
Type: Neutral
Formula: C8H14N4O4
SMILES:   O(C(=O)C1NC(=NCCC1)N[N+](=O)[O-])CC
InChI:   InChI=1/C8H14N4O4/c1-2-16-7(13)6-4-3-5-9-8(10-6)11-12(14)15/h6H,2-5H2,1H3,(H2,9,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=13.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: -1.85949  SlogP: -0.5612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0825751  Sterimol/B1: 2.36165  Sterimol/B2: 4.11665  Sterimol/B3: 4.77987
  Sterimol/B4: 5.05819  Sterimol/L: 13.7464 
 
 Surface and Volume Properties
  Accessible surface: 440.254  Positive charged surface: 288.7  Negative charged surface: 151.554  Volume: 198.625
  Hydrophobic surface: 243.701  Hydrophilic surface: 196.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.