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PUBCHEM-ZINC05503740

 MMsINC code: MMs03290411
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N=C(NC(C)=C1CC(O)C)N
InChI:   InChI=1/C8H13N3O2/c1-4(12)3-6-5(2)10-8(9)11-7(6)13/h4,12H,3H2,1-2H3,(H3,9,10,11,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=0.122941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.93615  SlogP: -0.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101967  Sterimol/B1: 2.16927  Sterimol/B2: 2.65894  Sterimol/B3: 3.82691
  Sterimol/B4: 6.50929  Sterimol/L: 11.7668 
 
 Surface and Volume Properties
  Accessible surface: 374.62  Positive charged surface: 258.183  Negative charged surface: 116.437  Volume: 172.75
  Hydrophobic surface: 160.557  Hydrophilic surface: 214.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.