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PUBCHEM-ZINC01616677

 MMsINC code: MMs02816366
Type: Neutral
Formula: C6H8N5+
SMILES:   [n+]1(c2ncnc(N)c2[nH]c1)C
InChI:   InChI=1/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.165 g/mol  logS: -1.3737  SlogP: -0.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169417  Sterimol/B1: 2.10191  Sterimol/B2: 2.51311  Sterimol/B3: 4.17996
  Sterimol/B4: 4.41379  Sterimol/L: 10.3133 
 
 Surface and Volume Properties
  Accessible surface: 324.358  Positive charged surface: 285.425  Negative charged surface: 38.9331  Volume: 138.875
  Hydrophobic surface: 99.401  Hydrophilic surface: 224.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.