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PUBCHEM-ZINC00331155

 MMsINC code: MMs02656656
Type: Neutral
Formula: C9H6IN
SMILES:   Ic1c2c(cccc2)cnc1
InChI:   InChI=1/C9H6IN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.058 g/mol  logS: -2.99614  SlogP: 2.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.46498e-07  Sterimol/B1: 2.35645  Sterimol/B2: 2.35955  Sterimol/B3: 4.0255
  Sterimol/B4: 5.57938  Sterimol/L: 9.995 
 
 Surface and Volume Properties
  Accessible surface: 344.963  Positive charged surface: 158.107  Negative charged surface: 175.785  Volume: 167
  Hydrophobic surface: 329.985  Hydrophilic surface: 14.978
 
 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.