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CHEMDIV-ZINC00202059

 MMsINC code: MMs00838718
Type: Neutral
Formula: C13H17N3O
SMILES:   OC(C)(C)c1nc(nn1-c1ccccc1)CC
InChI:   InChI=1/C13H17N3O/c1-4-11-14-12(13(2,3)17)16(15-11)10-8-6-5-7-9-10/h5-9,17H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=73.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.15257  SlogP: 2.36857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132128  Sterimol/B1: 3.27844  Sterimol/B2: 3.58357  Sterimol/B3: 3.63772
  Sterimol/B4: 6.45066  Sterimol/L: 13.2319 
 
 Surface and Volume Properties
  Accessible surface: 468.719  Positive charged surface: 307.312  Negative charged surface: 161.406  Volume: 236.5
  Hydrophobic surface: 362.748  Hydrophilic surface: 105.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.