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PUBCHEM-ZINC05834135

 MMsINC code: MMs03407042
Type: Neutral
Formula: C6H13N3O3
SMILES:   O(C(=O)C(N)CC[N+]([O-])=NC)C
InChI:   InChI=1/C6H13N3O3/c1-8-9(11)4-3-5(7)6(10)12-2/h5H,3-4,7H2,1-2H3/b9-8-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.188 g/mol  logS: -0.26455  SlogP: -0.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645922  Sterimol/B1: 2.94444  Sterimol/B2: 3.01498  Sterimol/B3: 3.40212
  Sterimol/B4: 5.29294  Sterimol/L: 12.9199 
 
 Surface and Volume Properties
  Accessible surface: 398.877  Positive charged surface: 304.758  Negative charged surface: 94.1194  Volume: 166.25
  Hydrophobic surface: 262.489  Hydrophilic surface: 136.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.