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PEAKDALE-ZINC01736451

 MMsINC code: MMs02614096
Type: Neutral
Formula: C11H17N3O3
SMILES:   O=C1N(C)C(=O)N(CC=C)C(NCCCO)=C1
InChI:   InChI=1/C11H17N3O3/c1-3-6-14-9(12-5-4-7-15)8-10(16)13(2)11(14)17/h3,8,12,15H,1,4-7H2,2H3

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Potential Energy
Epot(MMFF94)=-3.86281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -0.81823  SlogP: -0.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490705  Sterimol/B1: 2.89218  Sterimol/B2: 2.98506  Sterimol/B3: 3.05595
  Sterimol/B4: 7.79746  Sterimol/L: 14.111 
 
 Surface and Volume Properties
  Accessible surface: 473.96  Positive charged surface: 341.148  Negative charged surface: 132.811  Volume: 229.75
  Hydrophobic surface: 281.058  Hydrophilic surface: 192.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.