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NCID-ZINC01869707

 MMsINC code: MMs02375772
Type: Neutral
Formula: C7H12N6
SMILES:   n1c(nc(nc1N)N)N1CCCC1
InChI:   InChI=1/C7H12N6/c8-5-10-6(9)12-7(11-5)13-3-1-2-4-13/h1-4H2,(H4,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-23.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.215 g/mol  logS: -2.17697  SlogP: -0.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592578  Sterimol/B1: 2.53332  Sterimol/B2: 3.34761  Sterimol/B3: 3.53992
  Sterimol/B4: 5.34042  Sterimol/L: 10.788 
 
 Surface and Volume Properties
  Accessible surface: 377.875  Positive charged surface: 309.286  Negative charged surface: 68.5885  Volume: 168.75
  Hydrophobic surface: 162.421  Hydrophilic surface: 215.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.