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ALFAAESAR-ZINC00388359

 MMsINC code: MMs00020835
Type: Neutral
Formula: C9H6ClN
SMILES:   Clc1nccc2c1cccc2
InChI:   InChI=1/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.607 g/mol  logS: -3.05017  SlogP: 2.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.14056e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 3.12349
  Sterimol/B4: 6.25411  Sterimol/L: 9.86027 
 
 Surface and Volume Properties
  Accessible surface: 328.236  Positive charged surface: 149.822  Negative charged surface: 167.343  Volume: 150.75
  Hydrophobic surface: 305.907  Hydrophilic surface: 22.329
 
 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: no related molecules available.