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PUBCHEM-ZINC05115679

 MMsINC code: MMs03203500
Type: Neutral
Formula: C7H13N3O2
SMILES:   O(CC(O)Cn1ccnc1N)C
InChI:   InChI=1/C7H13N3O2/c1-12-5-6(11)4-10-3-2-9-7(10)8/h2-3,6,11H,4-5H2,1H3,(H2,8,9)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=26.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.2 g/mol  logS: -0.14583  SlogP: -0.261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667624  Sterimol/B1: 2.36608  Sterimol/B2: 3.36796  Sterimol/B3: 3.83402
  Sterimol/B4: 4.18687  Sterimol/L: 12.3938 
 
 Surface and Volume Properties
  Accessible surface: 376.137  Positive charged surface: 309.575  Negative charged surface: 66.5628  Volume: 166
  Hydrophobic surface: 239.604  Hydrophilic surface: 136.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.