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IBS-ZINC04812080

MMsINC code: MMs01895655

Type: Neutral
Formula: C9H8Cl2N6
SMILES:   Clc1cc(Cl)ccc1N=Nc1c(n[nH]c1N)N
InChI:   InChI=1/C9H8Cl2N6/c10-4-1-2-6(5(11)3-4)14-15-7-8(12)16-17-9(7)13/h1-3H,(H5,12,13,16,17)/b15-14+

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Potential Energy
Epot(MMFF94)=52.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.111 g/mol  logS: -3.24658  SlogP: 3.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55168e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10133  Sterimol/B3: 2.65843
  Sterimol/B4: 6.41538  Sterimol/L: 14.3634 
 
 Surface and Volume Properties
  Accessible surface: 447.457  Positive charged surface: 203.167  Negative charged surface: 244.29  Volume: 218.75
  Hydrophobic surface: 273.451  Hydrophilic surface: 174.006
 
 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.