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PUBCHEM-ZINC05113497

 MMsINC code: MMs03201751
Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)CCNCCN
InChI:   InChI=1/C5H12N2O2/c6-2-4-7-3-1-5(8)9/h7H,1-4,6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.25112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 1.0734  SlogP: -0.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414924  Sterimol/B1: 2.28116  Sterimol/B2: 2.48353  Sterimol/B3: 2.74634
  Sterimol/B4: 3.73732  Sterimol/L: 12.7833 
 
 Surface and Volume Properties
  Accessible surface: 340.541  Positive charged surface: 264.39  Negative charged surface: 76.1518  Volume: 133.5
  Hydrophobic surface: 155.455  Hydrophilic surface: 185.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.