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IFLAB-ZINC04374979

 MMsINC code: MMs02049747
Type: Neutral
Formula: C13H20N6O
SMILES:   OCCNc1nc(nc2n(ncc12)C)NC1CCCC1
InChI:   InChI=1/C13H20N6O/c1-19-12-10(8-15-19)11(14-6-7-20)17-13(18-12)16-9-4-2-3-5-9/h8-9,20H,2-7H2,1H3,(H2,14,16,17,18)

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Potential Energy
Epot(MMFF94)=24.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.344 g/mol  logS: -2.48827  SlogP: 1.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686936  Sterimol/B1: 1.969  Sterimol/B2: 3.23079  Sterimol/B3: 3.56783
  Sterimol/B4: 10.7136  Sterimol/L: 13.4797 
 
 Surface and Volume Properties
  Accessible surface: 536.179  Positive charged surface: 443.613  Negative charged surface: 87.0055  Volume: 270.375
  Hydrophobic surface: 400.916  Hydrophilic surface: 135.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.