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OAKWOOD-ZINC02585910

 MMsINC code: MMs02547249
Type: Tautomer
Formula: C5H12N4
SMILES:   N1CCN(CC1)C(N)=N
InChI:   InChI=1/C5H12N4/c6-5(7)9-3-1-8-2-4-9/h8H,1-4H2,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.179 g/mol  logS: 0.27913  SlogP: -1.21493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148809  Sterimol/B1: 2.5484  Sterimol/B2: 2.68114  Sterimol/B3: 3.47211
  Sterimol/B4: 4.8278  Sterimol/L: 9.27108 
 
 Surface and Volume Properties
  Accessible surface: 309.61  Positive charged surface: 260.985  Negative charged surface: 48.6255  Volume: 129.125
  Hydrophobic surface: 147.939  Hydrophilic surface: 161.671
 
 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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Parent related molecule:


MMs02547248
OAKWOOD-ZINC02585910