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PUBCHEM-ZINC05113862

MMsINC code: MMs03201969

Type: Neutral
Formula: C6H15N5O2
SMILES:   OC(=O)C(N)CCC\N=C(/NN)\N
InChI:   InChI=1/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=30.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.219 g/mol  logS: 0.01825  SlogP: -2.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100222  Sterimol/B1: 2.5087  Sterimol/B2: 3.27264  Sterimol/B3: 3.28818
  Sterimol/B4: 4.24399  Sterimol/L: 13.0543 
 
 Surface and Volume Properties
  Accessible surface: 419.161  Positive charged surface: 313.699  Negative charged surface: 105.462  Volume: 178
  Hydrophobic surface: 105.476  Hydrophilic surface: 313.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.