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ASINEX-ZINC04903031

 MMsINC code: MMs00399719
Type: Neutral
Formula: C7H9Cl4N5
SMILES:   Clc1nc(nc(n1)NCC)NCC(Cl)(Cl)Cl
InChI:   InChI=1/C7H9Cl4N5/c1-2-12-5-14-4(8)15-6(16-5)13-3-7(9,10)11/h2-3H2,1H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-42.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.996 g/mol  logS: -5.3176  SlogP: 3.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289081  Sterimol/B1: 3.02321  Sterimol/B2: 3.5157  Sterimol/B3: 3.51648
  Sterimol/B4: 6.74484  Sterimol/L: 15.5861 
 
 Surface and Volume Properties
  Accessible surface: 495.489  Positive charged surface: 198.747  Negative charged surface: 296.742  Volume: 231.25
  Hydrophobic surface: 198.409  Hydrophilic surface: 297.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.