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NCID-ZINC01667985

 MMsINC code: MMs02304108
Type: Ionized
Formula: C13H19Cl3N5+
SMILES:   ClC(Cl)(Cl)C(NCCC)c1ccc(cc1)\C=N\NC(=[NH2+])N
InChI:   InChI=1/C13H18Cl3N5/c1-2-7-19-11(13(14,15)16)10-5-3-9(4-6-10)8-20-21-12(17)18/h3-6,8,11,19H,2,7H2,1H3,(H4,17,18,21)/p+1/b20-8+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=13.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.689 g/mol  logS: -4.57107  SlogP: 1.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923169  Sterimol/B1: 4.25639  Sterimol/B2: 4.524  Sterimol/B3: 4.54148
  Sterimol/B4: 6.92122  Sterimol/L: 16.2164 
 
 Surface and Volume Properties
  Accessible surface: 600.766  Positive charged surface: 350.526  Negative charged surface: 250.24  Volume: 313.875
  Hydrophobic surface: 241.702  Hydrophilic surface: 359.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02304106
NCID-ZINC01667985