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IBS-ZINC06764212

 MMsINC code: MMs01971523
Type: Neutral
Formula: C8H9Cl2N6+
SMILES:   Clc1cc(Cl)ccc1CN[NH+]1N=NN=C1N
InChI:   InChI=1/C8H8Cl2N6/c9-6-2-1-5(7(10)3-6)4-12-16-8(11)13-14-15-16/h1-3,12H,4H2,(H2,11,13,15)/p+1

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Potential Energy
Epot(MMFF94)=50.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.108 g/mol  logS: -3.02058  SlogP: 0.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639615  Sterimol/B1: 2.76006  Sterimol/B2: 2.81139  Sterimol/B3: 3.44155
  Sterimol/B4: 5.3637  Sterimol/L: 13.5211 
 
 Surface and Volume Properties
  Accessible surface: 424.014  Positive charged surface: 192.744  Negative charged surface: 198.756  Volume: 207.375
  Hydrophobic surface: 303.104  Hydrophilic surface: 120.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.