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PUBCHEM-ZINC06057546

 MMsINC code: MMs03517035
Type: Neutral
Formula: C9H8Cl2N6
SMILES:   Clc1ccc(Cl)cc1N=Nc1c(n[nH]c1N)N
InChI:   InChI=1/C9H8Cl2N6/c10-4-1-2-5(11)6(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)=53.4271 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: 1.80541e-06  Sterimol/B1: 2.09799  Sterimol/B2: 2.10264  Sterimol/B3: 4.70414
  Sterimol/B4: 5.41207  Sterimol/L: 13.1784 
 
 Surface and Volume Properties
  Accessible surface: 445.704  Positive charged surface: 201.122  Negative charged surface: 244.582  Volume: 218.375
  Hydrophobic surface: 273.066  Hydrophilic surface: 172.638
 
 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.