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NCID-ZINC04642975

 MMsINC code: MMs02392442
Type: Neutral
Formula: C5H10N2O2
SMILES:   OC(=O)N1CCNCC1
InChI:   InChI=1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.186213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.76261  SlogP: -0.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168378  Sterimol/B1: 2.55608  Sterimol/B2: 2.70462  Sterimol/B3: 3.39627
  Sterimol/B4: 4.83361  Sterimol/L: 9.26599 
 
 Surface and Volume Properties
  Accessible surface: 300.082  Positive charged surface: 249.882  Negative charged surface: 50.1998  Volume: 121
  Hydrophobic surface: 175.146  Hydrophilic surface: 124.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02392443
NCID-ZINC04642975