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PUBCHEM-ZINC05890843

 MMsINC code: MMs03431603
Type: Neutral
Formula: C6H8N5+
SMILES:   [n+]1(cnc2nc[nH]c2c1N)C
InChI:   InChI=1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/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)=18.7617 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: 0.0172066  Sterimol/B1: 2.10226  Sterimol/B2: 2.51346  Sterimol/B3: 3.81688
  Sterimol/B4: 4.02514  Sterimol/L: 10.5052 
 
 Surface and Volume Properties
  Accessible surface: 315.966  Positive charged surface: 257.582  Negative charged surface: 58.3846  Volume: 137.375
  Hydrophobic surface: 137.17  Hydrophilic surface: 178.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.