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AURORAFEINCHEMIE-ZINC06667022

 MMsINC code: MMs00479469
Type: Neutral
Formula: C9H6IN
SMILES:   Ic1c2c(ncc1)cccc2
InChI:   InChI=1/C9H6IN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.058 g/mol  logS: -2.96494  SlogP: 2.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82053e-07  Sterimol/B1: 2.35684  Sterimol/B2: 2.35916  Sterimol/B3: 4.69286
  Sterimol/B4: 4.77259  Sterimol/L: 9.8728 
 
 Surface and Volume Properties
  Accessible surface: 346.456  Positive charged surface: 149.658  Negative charged surface: 191.263  Volume: 167.5
  Hydrophobic surface: 325.625  Hydrophilic surface: 20.831
 
 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.