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ALFAAESAR-ZINC03631913

 MMsINC code: MMs00024259
Type: Neutral
Formula: C5H11N3O
SMILES:   O1CCN(CC1)C(N)=N
InChI:   InChI=1/C5H11N3O/c6-5(7)8-1-3-9-4-2-8/h1-4H2,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.96943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: -0.09657  SlogP: -0.78793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162157  Sterimol/B1: 2.56201  Sterimol/B2: 2.73147  Sterimol/B3: 3.34704
  Sterimol/B4: 4.97597  Sterimol/L: 9.0355 
 
 Surface and Volume Properties
  Accessible surface: 300.785  Positive charged surface: 246.803  Negative charged surface: 53.9819  Volume: 125.125
  Hydrophobic surface: 156.591  Hydrophilic surface: 144.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.