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PUBCHEM-ZINC05784092

 MMsINC code: MMs03384612
Type: Neutral
Formula: C6H8ClN7O
SMILES:   Clc1nc(C(=O)NN=C(N)N)c(nc1)N
InChI:   InChI=1/C6H8ClN7O/c7-2-1-11-4(8)3(12-2)5(15)13-14-6(9)10/h1H,(H2,8,11)(H,13,15)(H4,9,10,14)

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Potential Energy
Epot(MMFF94)=47.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.631 g/mol  logS: -0.6778  SlogP: -1.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000583872  Sterimol/B1: 2.10776  Sterimol/B2: 2.16141  Sterimol/B3: 4.52438
  Sterimol/B4: 5.26458  Sterimol/L: 12.9913 
 
 Surface and Volume Properties
  Accessible surface: 413.181  Positive charged surface: 252.335  Negative charged surface: 160.846  Volume: 181.875
  Hydrophobic surface: 117.146  Hydrophilic surface: 296.035
 
 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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Ions/Tautomers related molecules: no related molecules available.