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PUBCHEM-ZINC05932637

 MMsINC code: MMs03450550
Type: Neutral
Formula: C11H16N6
SMILES:   n1c(N)c2c(nc1N1CCCCC1)n(nc2)C
InChI:   InChI=1/C11H16N6/c1-16-10-8(7-13-16)9(12)14-11(15-10)17-5-3-2-4-6-17/h7H,2-6H2,1H3,(H2,12,14,15)

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Potential Energy
Epot(MMFF94)=48.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -2.54441  SlogP: 1.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485564  Sterimol/B1: 1.969  Sterimol/B2: 2.92289  Sterimol/B3: 3.31468
  Sterimol/B4: 7.84877  Sterimol/L: 12.9813 
 
 Surface and Volume Properties
  Accessible surface: 452.492  Positive charged surface: 381.064  Negative charged surface: 65.8675  Volume: 225.375
  Hydrophobic surface: 332.317  Hydrophilic surface: 120.175
 
 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.