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ASINEX-ZINC02350829

 MMsINC code: MMs00269880
Type: Neutral
Formula: C13H18N4O2
SMILES:   O1CCN(CC1)C=1NC2(CCCC2)C(C#N)C(=O)N=1
InChI:   InChI=1/C13H18N4O2/c14-9-10-11(18)15-12(17-5-7-19-8-6-17)16-13(10)3-1-2-4-13/h10H,1-8H2,(H,15,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=22.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -1.51051  SlogP: 0.256984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183149  Sterimol/B1: 2.25317  Sterimol/B2: 2.3853  Sterimol/B3: 5.32315
  Sterimol/B4: 7.1495  Sterimol/L: 11.7112 
 
 Surface and Volume Properties
  Accessible surface: 460.534  Positive charged surface: 329.665  Negative charged surface: 130.868  Volume: 247.25
  Hydrophobic surface: 308.695  Hydrophilic surface: 151.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.