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ASINEX-ZINC00118998

 MMsINC code: MMs00077922
Type: Neutral
Formula: C14H19N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C1CCCCC1
InChI:   InChI=1/C14H19N3O/c1-9-8-10(2)15-13-12(9)14(18)16-17(13)11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=45.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -3.74829  SlogP: 3.35444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090079  Sterimol/B1: 3.53347  Sterimol/B2: 3.62272  Sterimol/B3: 3.72718
  Sterimol/B4: 6.7965  Sterimol/L: 13.6934 
 
 Surface and Volume Properties
  Accessible surface: 489.151  Positive charged surface: 351.935  Negative charged surface: 131.678  Volume: 248.25
  Hydrophobic surface: 416.397  Hydrophilic surface: 72.754
 
 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.