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PUBCHEM-ZINC00558849

 MMsINC code: MMs02702783
Type: Neutral
Formula: C8H10IN
SMILES:   Ic1cc(CC)c(N)cc1
InChI:   InChI=1/C8H10IN/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.079 g/mol  logS: -2.77297  SlogP: 2.43577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989458  Sterimol/B1: 2.08904  Sterimol/B2: 3.4088  Sterimol/B3: 4.35803
  Sterimol/B4: 4.95321  Sterimol/L: 10.7188 
 
 Surface and Volume Properties
  Accessible surface: 358.127  Positive charged surface: 174.477  Negative charged surface: 183.65  Volume: 168.875
  Hydrophobic surface: 288.779  Hydrophilic surface: 69.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.