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PUBCHEM-ZINC02014436

 MMsINC code: MMs02851111
Type: Neutral
Formula: C9H10Cl6N4
SMILES:   ClC(Cl)(Cl)c1nc(nc(n1)NC(CC)C)C(Cl)(Cl)Cl
InChI:   InChI=1/C9H10Cl6N4/c1-3-4(2)16-7-18-5(8(10,11)12)17-6(19-7)9(13,14)15/h4H,3H2,1-2H3,(H,16,17,18,19)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=23.9069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.925 g/mol  logS: -6.13087  SlogP: 5.3584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16958  Sterimol/B1: 3.03981  Sterimol/B2: 4.71568  Sterimol/B3: 5.30554
  Sterimol/B4: 6.79969  Sterimol/L: 12.5066 
 
 Surface and Volume Properties
  Accessible surface: 548.964  Positive charged surface: 161.531  Negative charged surface: 387.432  Volume: 284.5
  Hydrophobic surface: 136.724  Hydrophilic surface: 412.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.