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PUBCHEM-ZINC01707831

 MMsINC code: MMs02819011
Type: Neutral
Formula: C8H7IN2
SMILES:   ICc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H7IN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.062 g/mol  logS: -3.41823  SlogP: 2.7643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400921  Sterimol/B1: 2.29159  Sterimol/B2: 3.24753  Sterimol/B3: 4.10727
  Sterimol/B4: 4.66476  Sterimol/L: 11.5662 
 
 Surface and Volume Properties
  Accessible surface: 373.591  Positive charged surface: 168.551  Negative charged surface: 205.04  Volume: 165.25
  Hydrophobic surface: 318.948  Hydrophilic surface: 54.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.