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MAYBRIDGE-ZINC01614553

 MMsINC code: MMs02157960
Type: Neutral
Formula: C5H12N4O2
SMILES:   O=[N+]([O-])NC(NCCCC)=N
InChI:   InChI=1/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.177 g/mol  logS: -1.72192  SlogP: 0.09217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292959  Sterimol/B1: 2.38182  Sterimol/B2: 2.397  Sterimol/B3: 2.73852
  Sterimol/B4: 3.55321  Sterimol/L: 13.709 
 
 Surface and Volume Properties
  Accessible surface: 365.968  Positive charged surface: 228.385  Negative charged surface: 137.583  Volume: 146.75
  Hydrophobic surface: 159.472  Hydrophilic surface: 206.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.