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NCID-ZINC04552271

 MMsINC code: MMs02391158
Type: Neutral
Formula: C6H4Cl3N4+
SMILES:   ClC(Cl)(Cl)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C6H3Cl3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=21.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.485 g/mol  logS: -3.98179  SlogP: 1.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633911  Sterimol/B1: 2.85788  Sterimol/B2: 3.50035  Sterimol/B3: 3.50073
  Sterimol/B4: 6.05474  Sterimol/L: 10.4908 
 
 Surface and Volume Properties
  Accessible surface: 371.039  Positive charged surface: 172.48  Negative charged surface: 198.56  Volume: 175.25
  Hydrophobic surface: 44.8271  Hydrophilic surface: 326.2119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02391159
NCID-ZINC04552271