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ACROSORGANICS-ZINC00404222

MMsINC code: MMs00007655

Type: Neutral
Formula: C5H4IN
SMILES:   Ic1ncccc1
InChI:   InChI=1/C5H4IN/c6-5-3-1-2-4-7-5/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.998 g/mol  logS: -1.42952  SlogP: 1.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.94759e-07  Sterimol/B1: 2.3558  Sterimol/B2: 2.3602  Sterimol/B3: 2.51888
  Sterimol/B4: 4.62225  Sterimol/L: 9.56909 
 
 Surface and Volume Properties
  Accessible surface: 287.678  Positive charged surface: 117.057  Negative charged surface: 170.62  Volume: 119
  Hydrophobic surface: 268.578  Hydrophilic surface: 19.1
 
 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.