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IFLAB-ZINC05250519

 MMsINC code: MMs02082164
Type: Neutral
Formula: C11H18N6
SMILES:   n1cnc2n(nnc2c1NCCCCC)CC
InChI:   InChI=1/C11H18N6/c1-3-5-6-7-12-10-9-11(14-8-13-10)17(4-2)16-15-9/h8H,3-7H2,1-2H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=27.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -2.71238  SlogP: 2.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248711  Sterimol/B1: 2.75592  Sterimol/B2: 2.79641  Sterimol/B3: 3.90875
  Sterimol/B4: 4.74031  Sterimol/L: 17.7561 
 
 Surface and Volume Properties
  Accessible surface: 501.665  Positive charged surface: 380.591  Negative charged surface: 121.075  Volume: 236.875
  Hydrophobic surface: 322.176  Hydrophilic surface: 179.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.