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PUBCHEM-ZINC02012514

 MMsINC code: MMs02850138
Type: Neutral
Formula: C9H14Cl3N5
SMILES:   ClC(Cl)(Cl)c1nc(nc(n1)NCC)NCCC
InChI:   InChI=1/C9H14Cl3N5/c1-3-5-14-8-16-6(9(10,11)12)15-7(17-8)13-4-2/h3-5H2,1-2H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-32.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.605 g/mol  logS: -4.31593  SlogP: 3.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286375  Sterimol/B1: 3.04454  Sterimol/B2: 3.24519  Sterimol/B3: 3.68679
  Sterimol/B4: 6.2483  Sterimol/L: 15.6284 
 
 Surface and Volume Properties
  Accessible surface: 516.707  Positive charged surface: 282.702  Negative charged surface: 234.004  Volume: 252.25
  Hydrophobic surface: 212.583  Hydrophilic surface: 304.124
 
 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.