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PUBCHEM-ZINC06072446

 MMsINC code: MMs03525284
Type: Neutral
Formula: C7H9N5O
SMILES:   O(C)c1nc(nc2n(cnc12)C)N
InChI:   InChI=1/C7H9N5O/c1-12-3-9-4-5(12)10-7(8)11-6(4)13-2/h3H,1-2H3,(H2,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.92148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -2.05021  SlogP: 0.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208005  Sterimol/B1: 2.37286  Sterimol/B2: 2.5137  Sterimol/B3: 4.27142
  Sterimol/B4: 4.72026  Sterimol/L: 11.4769 
 
 Surface and Volume Properties
  Accessible surface: 374.052  Positive charged surface: 323.904  Negative charged surface: 50.1473  Volume: 161.25
  Hydrophobic surface: 229.706  Hydrophilic surface: 144.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.