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PUBCHEM-ZINC05178408

 MMsINC code: MMs03220838
Type: Neutral
Formula: C7H8N8
SMILES:   n1c(nc(nc1NCC#N)N)NCC#N
InChI:   InChI=1/C7H8N8/c8-1-3-11-6-13-5(10)14-7(15-6)12-4-2-9/h3-4H2,(H4,10,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-69.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.197 g/mol  logS: -2.32396  SlogP: -0.675232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146487  Sterimol/B1: 2.37528  Sterimol/B2: 2.37537  Sterimol/B3: 3.64045
  Sterimol/B4: 5.27708  Sterimol/L: 15.0845 
 
 Surface and Volume Properties
  Accessible surface: 428.971  Positive charged surface: 293.986  Negative charged surface: 134.985  Volume: 182.875
  Hydrophobic surface: 68.3889  Hydrophilic surface: 360.5821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.