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CHEMBLOCK-ZINC04103784

 MMsINC code: MMs00542228
Type: Tautomer
Formula: C18H19ClN3+
SMILES:   Clc1ccccc1-c1c2CC(CCc2[nH+]c(N)c1C#N)CC
InChI:   InChI=1/C18H18ClN3/c1-2-11-7-8-16-13(9-11)17(14(10-20)18(21)22-16)12-5-3-4-6-15(12)19/h3-6,11H,2,7-9H2,1H3,(H2,21,22)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.824 g/mol  logS: -5.76534  SlogP: 3.78982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114905  Sterimol/B1: 4.06889  Sterimol/B2: 4.31417  Sterimol/B3: 4.42785
  Sterimol/B4: 7.84707  Sterimol/L: 13.4203 
 
 Surface and Volume Properties
  Accessible surface: 545.245  Positive charged surface: 340.366  Negative charged surface: 204.756  Volume: 306.75
  Hydrophobic surface: 380.804  Hydrophilic surface: 164.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00542227
CHEMBLOCK-ZINC04103784