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PUBCHEM-ZINC01575345

 MMsINC code: MMs02815066
Type: Neutral
Formula: C5H9N5
SMILES:   n1c(N)c(NC)cnc1N
InChI:   InChI=1/C5H9N5/c1-8-3-2-9-5(7)10-4(3)6/h2,8H,1H3,(H4,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.95472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.162 g/mol  logS: -0.43896  SlogP: -0.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156951  Sterimol/B1: 2.37371  Sterimol/B2: 2.37668  Sterimol/B3: 2.75422
  Sterimol/B4: 5.2718  Sterimol/L: 10.7825 
 
 Surface and Volume Properties
  Accessible surface: 320.402  Positive charged surface: 269.924  Negative charged surface: 50.4778  Volume: 133.125
  Hydrophobic surface: 122.672  Hydrophilic surface: 197.73
 
 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.