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PUBCHEM-ZINC06021098

 MMsINC code: MMs03496327
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5561 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: 0.179493  Sterimol/B1: 2.24293  Sterimol/B2: 2.60132  Sterimol/B3: 3.11192
  Sterimol/B4: 6.1904  Sterimol/L: 8.70285 
 
 Surface and Volume Properties
  Accessible surface: 315.172  Positive charged surface: 238.663  Negative charged surface: 76.5091  Volume: 130.625
  Hydrophobic surface: 146.951  Hydrophilic surface: 168.221
 
 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.