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NCID-ZINC01585608

 MMsINC code: MMs02241944
Type: Neutral
Formula: C7H4Cl2N6
SMILES:   Clc1nc(nc(Cl)n1)Nc1ncccn1
InChI:   InChI=1/C7H4Cl2N6/c8-4-12-5(9)14-7(13-4)15-6-10-2-1-3-11-6/h1-3H,(H,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-48.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.057 g/mol  logS: -4.84892  SlogP: 1.712  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.92672e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.09864  Sterimol/B3: 4.12768
  Sterimol/B4: 4.72098  Sterimol/L: 13.1086 
 
 Surface and Volume Properties
  Accessible surface: 398.228  Positive charged surface: 189.82  Negative charged surface: 208.408  Volume: 185.125
  Hydrophobic surface: 282.29  Hydrophilic surface: 115.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.