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IFLAB-ZINC04374929

 MMsINC code: MMs02049720
Type: Neutral
Formula: C14H22N6
SMILES:   n1c(NC2CCCCC2)c2c(nc1N(C)C)n(nc2)C
InChI:   InChI=1/C14H22N6/c1-19(2)14-17-12(16-10-7-5-4-6-8-10)11-9-15-20(3)13(11)18-14/h9-10H,4-8H2,1-3H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=23.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.372 g/mol  logS: -3.33698  SlogP: 2.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647983  Sterimol/B1: 3.33146  Sterimol/B2: 3.45982  Sterimol/B3: 3.55812
  Sterimol/B4: 7.5094  Sterimol/L: 14.3644 
 
 Surface and Volume Properties
  Accessible surface: 527.836  Positive charged surface: 464.778  Negative charged surface: 57.4973  Volume: 279.125
  Hydrophobic surface: 475.152  Hydrophilic surface: 52.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.