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PUBCHEM-ZINC06090906

 MMsINC code: MMs03536869
Type: Neutral
Formula: C5H10N9O+
SMILES:   O(N)c1nc(nc2N=C([N+](N)(N)c12)N)N
InChI:   InChI=1/C5H10N9O/c6-4-11-2-1(3(13-4)15-10)14(8,9)5(7)12-2/h8-10H2,(H4,6,7,11,12,13)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.197 g/mol  logS: -1.72708  SlogP: -2.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106743  Sterimol/B1: 3.24438  Sterimol/B2: 3.31063  Sterimol/B3: 3.93952
  Sterimol/B4: 5.33171  Sterimol/L: 11.0518 
 
 Surface and Volume Properties
  Accessible surface: 373.136  Positive charged surface: 273.731  Negative charged surface: 99.4043  Volume: 171.875
  Hydrophobic surface: 10.8246  Hydrophilic surface: 362.3114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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.