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MAYBRIDGE-ZINC00156200

 MMsINC code: MMs02143053
Type: Neutral
Formula: C9H7ClN2
SMILES:   Clc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C9H7ClN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.622 g/mol  logS: -2.44126  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.62825e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10203  Sterimol/B3: 2.58272
  Sterimol/B4: 4.94783  Sterimol/L: 12.4746 
 
 Surface and Volume Properties
  Accessible surface: 351.776  Positive charged surface: 171.85  Negative charged surface: 179.927  Volume: 165.375
  Hydrophobic surface: 313.967  Hydrophilic surface: 37.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs02143054
MAYBRIDGE-ZINC00156200