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NCID-ZINC01869704

 MMsINC code: MMs02375769
Type: Neutral
Formula: C6H12N6
SMILES:   n1c(nc(nc1N)N)NC(C)C
InChI:   InChI=1/C6H12N6/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H5,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-85.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.204 g/mol  logS: -2.14806  SlogP: -0.1437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856234  Sterimol/B1: 2.46014  Sterimol/B2: 3.43201  Sterimol/B3: 4.10273
  Sterimol/B4: 5.18572  Sterimol/L: 11.4433 
 
 Surface and Volume Properties
  Accessible surface: 380.634  Positive charged surface: 290.279  Negative charged surface: 90.3552  Volume: 160.5
  Hydrophobic surface: 113.249  Hydrophilic surface: 267.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.