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PEAKDALE-ZINC01740250

 MMsINC code: MMs02614778
Type: Neutral
Formula: C14H16N4O
SMILES:   OCCCNC1=Nc2c(-n3c1cnc3C)cccc2
InChI:   InChI=1/C14H16N4O/c1-10-16-9-13-14(15-7-4-8-19)17-11-5-2-3-6-12(11)18(10)13/h2-3,5-6,9,19H,4,7-8H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=37.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.309 g/mol  logS: -2.27067  SlogP: 1.54442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139476  Sterimol/B1: 2.3821  Sterimol/B2: 2.50578  Sterimol/B3: 2.90332
  Sterimol/B4: 7.7266  Sterimol/L: 14.8831 
 
 Surface and Volume Properties
  Accessible surface: 492.473  Positive charged surface: 342.456  Negative charged surface: 150.016  Volume: 250.125
  Hydrophobic surface: 388.604  Hydrophilic surface: 103.869
 
 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.