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NCID-ZINC05822881

 MMsINC code: MMs02502762
Type: Neutral
Formula: C12H17N3O2
SMILES:   O(C(C)(C)C)C(=O)N\N=C(\N)/c1ccccc1
InChI:   InChI=1/C12H17N3O2/c1-12(2,3)17-11(16)15-14-10(13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=72.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -3.07471  SlogP: 1.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645079  Sterimol/B1: 2.5023  Sterimol/B2: 3.07114  Sterimol/B3: 4.55105
  Sterimol/B4: 5.99876  Sterimol/L: 14.3278 
 
 Surface and Volume Properties
  Accessible surface: 479.481  Positive charged surface: 304.041  Negative charged surface: 175.44  Volume: 233.875
  Hydrophobic surface: 310.982  Hydrophilic surface: 168.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.