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PUBCHEM-ZINC06036901

 MMsINC code: MMs03506856
Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)C(N)C(NC)C
InChI:   InChI=1/C5H12N2O2/c1-3(7-2)4(6)5(8)9/h3-4,7H,6H2,1-2H3,(H,8,9)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.62811  SlogP: -0.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162979  Sterimol/B1: 1.969  Sterimol/B2: 2.87242  Sterimol/B3: 3.01969
  Sterimol/B4: 5.64012  Sterimol/L: 9.81587 
 
 Surface and Volume Properties
  Accessible surface: 318.206  Positive charged surface: 240.875  Negative charged surface: 77.331  Volume: 131.875
  Hydrophobic surface: 139.154  Hydrophilic surface: 179.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.