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ACROSORGANICS-ZINC00407026

 MMsINC code: MMs00007868
Type: Neutral
Formula: C5H8N2O
SMILES:   O1CCN(CC1)C#N
InChI:   InChI=1/C5H8N2O/c6-5-7-1-3-8-4-2-7/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: -0.21324  SlogP: -0.200316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291006  Sterimol/B1: 2.31992  Sterimol/B2: 2.56201  Sterimol/B3: 3.22161
  Sterimol/B4: 4.84432  Sterimol/L: 8.78275 
 
 Surface and Volume Properties
  Accessible surface: 282.456  Positive charged surface: 219.806  Negative charged surface: 62.6502  Volume: 113.625
  Hydrophobic surface: 191.905  Hydrophilic surface: 90.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.