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PUBCHEM-ZINC02843430

 MMsINC code: MMs02935913
Type: Neutral
Formula: C12H17N3O2
SMILES:   OCc1c(C)c(\C=N\NC(=O)N)c(cc1C)C
InChI:   InChI=1/C12H17N3O2/c1-7-4-8(2)11(6-16)9(3)10(7)5-14-15-12(13)17/h4-5,16H,6H2,1-3H3,(H3,13,15,17)/b14-5+

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Potential Energy
Epot(MMFF94)=65.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -2.91024  SlogP: 1.37276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250891  Sterimol/B1: 2.4478  Sterimol/B2: 2.55864  Sterimol/B3: 2.97729
  Sterimol/B4: 6.39986  Sterimol/L: 13.9345 
 
 Surface and Volume Properties
  Accessible surface: 451.837  Positive charged surface: 300.247  Negative charged surface: 151.59  Volume: 230.125
  Hydrophobic surface: 250.225  Hydrophilic surface: 201.612
 
 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.