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PUBCHEM-ZINC01096297

 MMsINC code: MMs02769071
Type: Neutral
Formula: C14H21N3O3
SMILES:   o1c(ccc1N1CCOCC1)\C=N\NC(=O)CC(C)C
InChI:   InChI=1/C14H21N3O3/c1-11(2)9-13(18)16-15-10-12-3-4-14(20-12)17-5-7-19-8-6-17/h3-4,10-11H,5-9H2,1-2H3,(H,16,18)/b15-10+

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Potential Energy
Epot(MMFF94)=116.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -3.29154  SlogP: 1.6124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268289  Sterimol/B1: 2.50801  Sterimol/B2: 3.83861  Sterimol/B3: 4.43397
  Sterimol/B4: 5.98609  Sterimol/L: 17.3267 
 
 Surface and Volume Properties
  Accessible surface: 563.181  Positive charged surface: 431.887  Negative charged surface: 131.295  Volume: 276.5
  Hydrophobic surface: 407.271  Hydrophilic surface: 155.91
 
 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.