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PUBCHEM-ZINC00330502

 MMsINC code: MMs02656496
Type: Neutral
Formula: C5H9N5
SMILES:   n1cnc(N)c(N)c1NC
InChI:   InChI=1/C5H9N5/c1-8-5-3(6)4(7)9-2-10-5/h2H,6H2,1H3,(H3,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.162 g/mol  logS: -0.14848  SlogP: -0.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166512  Sterimol/B1: 2.37509  Sterimol/B2: 2.3753  Sterimol/B3: 3.71644
  Sterimol/B4: 4.84825  Sterimol/L: 10.447 
 
 Surface and Volume Properties
  Accessible surface: 317.068  Positive charged surface: 270.241  Negative charged surface: 46.8264  Volume: 132.375
  Hydrophobic surface: 120.004  Hydrophilic surface: 197.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.