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PUBCHEM-ZINC03155197

 MMsINC code: MMs03002332
Type: Neutral
Formula: C10H8Cl2F2N6
SMILES:   Clc1nc(NCCNc2nc(Cl)ncc2F)c(F)cn1
InChI:   InChI=1/C10H8Cl2F2N6/c11-9-17-3-5(13)7(19-9)15-1-2-16-8-6(14)4-18-10(12)20-8/h3-4H,1-2H2,(H,15,17,19)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=44.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.118 g/mol  logS: -4.4624  SlogP: 2.3756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00768305  Sterimol/B1: 2.37396  Sterimol/B2: 2.37631  Sterimol/B3: 4.49463
  Sterimol/B4: 5.9124  Sterimol/L: 15.4521 
 
 Surface and Volume Properties
  Accessible surface: 509.815  Positive charged surface: 255.658  Negative charged surface: 254.157  Volume: 245.625
  Hydrophobic surface: 397.724  Hydrophilic surface: 112.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.