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IBS-ZINC00161842

 MMsINC code: MMs01731007
Type: Neutral
Formula: C8H9Cl2N4+
SMILES:   Clc1cc(Cl)ccc1\C=N\NC(=[NH2+])N
InChI:   InChI=1/C8H8Cl2N4/c9-6-2-1-5(7(10)3-6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1/b13-4+

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Potential Energy
Epot(MMFF94)=-18.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.094 g/mol  logS: -3.36241  SlogP: -0.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.23829e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10345  Sterimol/B3: 2.9014
  Sterimol/B4: 5.33892  Sterimol/L: 14.5292 
 
 Surface and Volume Properties
  Accessible surface: 417.539  Positive charged surface: 224.273  Negative charged surface: 193.266  Volume: 199
  Hydrophobic surface: 249.378  Hydrophilic surface: 168.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01731008
IBS-ZINC00161842