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PUBCHEM-ZINC02045125

 MMsINC code: MMs02864564
Type: Neutral
Formula: C6H13N5O4
SMILES:   OC(=O)C(N)CCCN([N+](=O)[O-])C(N)=N
InChI:   InChI=1/C6H13N5O4/c7-4(5(12)13)2-1-3-10(6(8)9)11(14)15/h4H,1-3,7H2,(H3,8,9)(H,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=1.90406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.201 g/mol  logS: -0.76846  SlogP: -1.43433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779538  Sterimol/B1: 2.93144  Sterimol/B2: 3.38288  Sterimol/B3: 4.06205
  Sterimol/B4: 4.08193  Sterimol/L: 12.6903 
 
 Surface and Volume Properties
  Accessible surface: 405.311  Positive charged surface: 235.022  Negative charged surface: 170.289  Volume: 183
  Hydrophobic surface: 79.0517  Hydrophilic surface: 326.2593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.