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AURORAFEINCHEMIE-ZINC04097425

 MMsINC code: MMs00468676
Type: Tautomer
Formula: C6H15N5
SMILES:   N(CCCC)C(NC(N)=N)=N
InChI:   InChI=1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.221 g/mol  logS: -1.38457  SlogP: -0.20606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514791  Sterimol/B1: 2.66634  Sterimol/B2: 3.09204  Sterimol/B3: 3.20027
  Sterimol/B4: 4.32585  Sterimol/L: 13.1885 
 
 Surface and Volume Properties
  Accessible surface: 393.508  Positive charged surface: 296.954  Negative charged surface: 96.5534  Volume: 164.375
  Hydrophobic surface: 159.839  Hydrophilic surface: 233.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs00468675
AURORAFEINCHEMIE-ZINC04097425