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PUBCHEM-ZINC06003637

 MMsINC code: MMs03484816
Type: Neutral
Formula: C7H16N5O4+
SMILES:   O(C(=O)C(N)CCC\N=C(/N[N+](O)=O)\N)C
InChI:   InChI=1/C7H16N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H,14,15)(H3,9,10,11)/q+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=21.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.236 g/mol  logS: -0.43757  SlogP: -1.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699301  Sterimol/B1: 2.33176  Sterimol/B2: 3.20026  Sterimol/B3: 4.25794
  Sterimol/B4: 4.596  Sterimol/L: 15.2394 
 
 Surface and Volume Properties
  Accessible surface: 463.419  Positive charged surface: 337.866  Negative charged surface: 125.554  Volume: 203.875
  Hydrophobic surface: 190.968  Hydrophilic surface: 272.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.