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PUBCHEM-ZINC06481833

 MMsINC code: MMs03758197
Type: Neutral
Formula: C8H10IN
SMILES:   Ic1cc(ccc1)CNC
InChI:   InChI=1/C8H10IN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.079 g/mol  logS: -2.1169  SlogP: 2.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630363  Sterimol/B1: 2.42981  Sterimol/B2: 3.10394  Sterimol/B3: 3.81258
  Sterimol/B4: 5.15438  Sterimol/L: 11.2094 
 
 Surface and Volume Properties
  Accessible surface: 375.832  Positive charged surface: 207.682  Negative charged surface: 168.15  Volume: 170
  Hydrophobic surface: 345.344  Hydrophilic surface: 30.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03758198
PUBCHEM-ZINC06481833