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PUBCHEM-ZINC04823831

 MMsINC code: MMs03175560
Type: Neutral
Formula: C5H4IN5
SMILES:   Ic1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C5H4IN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.026 g/mol  logS: -3.09734  SlogP: 0.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.68773e-07  Sterimol/B1: 2.35623  Sterimol/B2: 2.35655  Sterimol/B3: 2.35977
  Sterimol/B4: 5.6562  Sterimol/L: 10.6925 
 
 Surface and Volume Properties
  Accessible surface: 342.867  Positive charged surface: 181.255  Negative charged surface: 161.612  Volume: 150.375
  Hydrophobic surface: 148.558  Hydrophilic surface: 194.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.