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CHEMBRIDGE-ZINC02975501

 MMsINC code: MMs00744291
Type: Neutral
Formula: C8H10Cl3N3
SMILES:   Clc1c(nc(Cl)nc1Cl)NC(C)(C)C
InChI:   InChI=1/C8H10Cl3N3/c1-8(2,3)14-6-4(9)5(10)12-7(11)13-6/h1-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=31.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.548 g/mol  logS: -4.49296  SlogP: 3.6472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159405  Sterimol/B1: 2.37501  Sterimol/B2: 4.48591  Sterimol/B3: 4.87423
  Sterimol/B4: 5.73865  Sterimol/L: 11.961 
 
 Surface and Volume Properties
  Accessible surface: 416.358  Positive charged surface: 155.56  Negative charged surface: 260.798  Volume: 207.375
  Hydrophobic surface: 319.55  Hydrophilic surface: 96.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.