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CHEMSTAR-ZINC00570280

 MMsINC code: MMs01075879
Type: Tautomer
Formula: C7H12N6
SMILES:   n1c(cc(nc1NC(NN)=N)C)C
InChI:   InChI=1/C7H12N6/c1-4-3-5(2)11-7(10-4)12-6(8)13-9/h3H,9H2,1-2H3,(H3,8,10,11,12,13)

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Potential Energy
Epot(MMFF94)=6.30969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.215 g/mol  logS: -1.84625  SlogP: -0.09659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243417  Sterimol/B1: 1.969  Sterimol/B2: 2.51289  Sterimol/B3: 2.65436
  Sterimol/B4: 6.94382  Sterimol/L: 11.6575 
 
 Surface and Volume Properties
  Accessible surface: 385.012  Positive charged surface: 265.621  Negative charged surface: 119.391  Volume: 173.125
  Hydrophobic surface: 200.512  Hydrophilic surface: 184.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01075878
CHEMSTAR-ZINC00570280