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PUBCHEM-ZINC02014434

 MMsINC code: MMs02851110
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-/m1/s1

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Potential Energy
Epot(MMFF94)=23.9142 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: 0.169578  Sterimol/B1: 2.58938  Sterimol/B2: 4.5104  Sterimol/B3: 5.3053
  Sterimol/B4: 6.6945  Sterimol/L: 12.7388 
 
 Surface and Volume Properties
  Accessible surface: 548.713  Positive charged surface: 158.4  Negative charged surface: 390.313  Volume: 285.25
  Hydrophobic surface: 135.702  Hydrophilic surface: 413.011
 
 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.