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NCID-ZINC01667985

 MMsINC code: MMs02304107
Type: Tautomer
Formula: C13H18Cl3N5
SMILES:   ClC(Cl)(Cl)C(NCCC)c1ccc(cc1)\C=N\NC(N)=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)/b20-8+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.681 g/mol  logS: -4.59546  SlogP: 3.42987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914453  Sterimol/B1: 4.20888  Sterimol/B2: 4.31706  Sterimol/B3: 4.4246
  Sterimol/B4: 7.1442  Sterimol/L: 15.8906 
 
 Surface and Volume Properties
  Accessible surface: 586.835  Positive charged surface: 315.725  Negative charged surface: 271.11  Volume: 307.25
  Hydrophobic surface: 237.584  Hydrophilic surface: 349.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02304106
NCID-ZINC01667985