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CHEMBLOCK-ZINC00033549

 MMsINC code: MMs00486271
Type: Neutral
Formula: C11H15ClN2+2
SMILES:   Clc1ccc(cc1)C1[NH+]2[NH+]1CCCC2
InChI:   InChI=1/C11H15ClN2/c12-10-5-3-9(4-6-10)11-13-7-1-2-8-14(11)13/h3-6,11,13-14H,1-2,7-8H2/q+2

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Potential Energy
Epot(MMFF94)=93.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.708 g/mol  logS: -2.05972  SlogP: -0.0737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294809  Sterimol/B1: 2.65994  Sterimol/B2: 3.53658  Sterimol/B3: 4.47094
  Sterimol/B4: 4.86755  Sterimol/L: 11.7931 
 
 Surface and Volume Properties
  Accessible surface: 404.459  Positive charged surface: 269.137  Negative charged surface: 135.322  Volume: 207.25
  Hydrophobic surface: 345.787  Hydrophilic surface: 58.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00486272
CHEMBLOCK-ZINC00033549