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PUBCHEM-ZINC05957155

 MMsINC code: MMs03460094
Type: Neutral
Formula: C8H12ClN7O
SMILES:   Clc1nc(C(=O)\N=C(/N(C)C)\N)c(nc1N)N
InChI:   InChI=1/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)

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Potential Energy
Epot(MMFF94)=53.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.685 g/mol  logS: -0.60078  SlogP: -0.6891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557353  Sterimol/B1: 2.37875  Sterimol/B2: 3.65683  Sterimol/B3: 4.16825
  Sterimol/B4: 6.0827  Sterimol/L: 13.6288 
 
 Surface and Volume Properties
  Accessible surface: 457.337  Positive charged surface: 323.695  Negative charged surface: 133.643  Volume: 216.25
  Hydrophobic surface: 212.838  Hydrophilic surface: 244.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.