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PUBCHEM-ZINC05114452

 MMsINC code: MMs03202582
Type: Neutral
Formula: C6H11N5O
SMILES:   O=C1N=C(NC(=N1)N)NC(C)C
InChI:   InChI=1/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-55.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.188 g/mol  logS: -1.37492  SlogP: -0.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845407  Sterimol/B1: 2.22927  Sterimol/B2: 2.40785  Sterimol/B3: 4.00189
  Sterimol/B4: 5.61995  Sterimol/L: 11.638 
 
 Surface and Volume Properties
  Accessible surface: 365.168  Positive charged surface: 251.862  Negative charged surface: 113.306  Volume: 156.75
  Hydrophobic surface: 114.275  Hydrophilic surface: 250.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.