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ACDBLOCKS-ZINC02534059

 MMsINC code: MMs00000645
Type: Neutral
Formula: C7H5IN+
SMILES:   Ic1cc([N+]#C)ccc1
InChI:   InChI=1/C7H5IN/c1-9-7-4-2-3-6(8)5-7/h1-5H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.028 g/mol  logS: -2.35411  SlogP: 2.8854  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53125e-06  Sterimol/B1: 2.35522  Sterimol/B2: 2.36078  Sterimol/B3: 4.09818
  Sterimol/B4: 4.81599  Sterimol/L: 10.777 
 
 Surface and Volume Properties
  Accessible surface: 337.871  Positive charged surface: 171.489  Negative charged surface: 166.382  Volume: 147.5
  Hydrophobic surface: 263.122  Hydrophilic surface: 74.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.