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PHARMEK-ZINC01830379

 MMsINC code: MMs02622692
Type: Neutral
Formula: C12H19N3O
SMILES:   O(NC(CCCC)=C)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H19N3O/c1-5-6-7-9(2)15-16-12-13-10(3)8-11(4)14-12/h8,15H,2,5-7H2,1,3-4H3

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Potential Energy
Epot(MMFF94)=40.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -3.06528  SlogP: 2.68074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0909046  Sterimol/B1: 2.84455  Sterimol/B2: 3.20284  Sterimol/B3: 4.77372
  Sterimol/B4: 5.68059  Sterimol/L: 14.5717 
 
 Surface and Volume Properties
  Accessible surface: 514.078  Positive charged surface: 342.204  Negative charged surface: 171.874  Volume: 239.375
  Hydrophobic surface: 408.164  Hydrophilic surface: 105.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.