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PUBCHEM-ZINC05996628

 MMsINC code: MMs03480658
Type: Neutral
Formula: C8H12N6
SMILES:   n1c(nc(nc1N1CC1)NC)N1CC1
InChI:   InChI=1/C8H12N6/c1-9-6-10-7(13-2-3-13)12-8(11-6)14-4-5-14/h2-5H2,1H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=103.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -2.20438  SlogP: -0.4467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828118  Sterimol/B1: 2.57252  Sterimol/B2: 3.01341  Sterimol/B3: 3.14126
  Sterimol/B4: 7.34871  Sterimol/L: 11.3621 
 
 Surface and Volume Properties
  Accessible surface: 404.916  Positive charged surface: 265.568  Negative charged surface: 139.348  Volume: 186.875
  Hydrophobic surface: 313.376  Hydrophilic surface: 91.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.