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IBS-ZINC06759155

 MMsINC code: MMs01969310
Type: Neutral
Formula: C14H19N3O
SMILES:   OCCCNc1nc(c2c(CCCC2)c1C#N)C
InChI:   InChI=1/C14H19N3O/c1-10-11-5-2-3-6-12(11)13(9-15)14(17-10)16-7-4-8-18/h18H,2-8H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=42.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.4608  SlogP: 1.93474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289978  Sterimol/B1: 1.97715  Sterimol/B2: 2.9001  Sterimol/B3: 3.00366
  Sterimol/B4: 8.65707  Sterimol/L: 15.7129 
 
 Surface and Volume Properties
  Accessible surface: 498.789  Positive charged surface: 368.078  Negative charged surface: 130.711  Volume: 252.75
  Hydrophobic surface: 358.529  Hydrophilic surface: 140.26
 
 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.