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PUBCHEM-ZINC06536542

 MMsINC code: MMs03787377
Type: Neutral
Formula: C5H6IN3
SMILES:   Ic1ccc(nc1N)N
InChI:   InChI=1/C5H6IN3/c6-3-1-2-4(7)9-5(3)8/h1-2H,(H4,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.028 g/mol  logS: -1.18254  SlogP: 0.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.62691e-07  Sterimol/B1: 2.35705  Sterimol/B2: 2.35895  Sterimol/B3: 2.56025
  Sterimol/B4: 5.29626  Sterimol/L: 10.1088 
 
 Surface and Volume Properties
  Accessible surface: 317.757  Positive charged surface: 157.982  Negative charged surface: 159.776  Volume: 139.625
  Hydrophobic surface: 166.814  Hydrophilic surface: 150.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.