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PUBCHEM-ZINC06025558

 MMsINC code: MMs03500547
Type: Neutral
Formula: C7H6IN3
SMILES:   Ic1c2c([nH]nc2N)ccc1
InChI:   InChI=1/C7H6IN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.05 g/mol  logS: -2.69126  SlogP: 1.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34878e-07  Sterimol/B1: 2.35768  Sterimol/B2: 2.35832  Sterimol/B3: 4.70678
  Sterimol/B4: 5.10719  Sterimol/L: 10.0336 
 
 Surface and Volume Properties
  Accessible surface: 340.222  Positive charged surface: 151.49  Negative charged surface: 182.921  Volume: 159.625
  Hydrophobic surface: 218.991  Hydrophilic surface: 121.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.