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BACHEM-ZINC02038854

 MMsINC code: MMs00482681
Type: Neutral
Formula: C6H13N5O4
SMILES:   OC(=O)C(N)CCCNC(N[N+](=O)[O-])=N
InChI:   InChI=1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.01573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.201 g/mol  logS: -0.76846  SlogP: -1.51583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443392  Sterimol/B1: 2.55083  Sterimol/B2: 3.12032  Sterimol/B3: 3.23405
  Sterimol/B4: 3.70695  Sterimol/L: 15.1204 
 
 Surface and Volume Properties
  Accessible surface: 418.498  Positive charged surface: 245.708  Negative charged surface: 172.79  Volume: 183.625
  Hydrophobic surface: 95.5849  Hydrophilic surface: 322.9131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.