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PUBCHEM-ZINC04535965

 MMsINC code: MMs03131112
Type: Neutral
Formula: C4H10N2O3
SMILES:   O(N)CCC(N)C(O)=O
InChI:   InChI=1/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.135 g/mol  logS: 0.29193  SlogP: -1.3213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907142  Sterimol/B1: 2.54872  Sterimol/B2: 2.90439  Sterimol/B3: 3.30881
  Sterimol/B4: 4.11962  Sterimol/L: 10.7703 
 
 Surface and Volume Properties
  Accessible surface: 320.037  Positive charged surface: 225.301  Negative charged surface: 94.7359  Volume: 123.125
  Hydrophobic surface: 98.8815  Hydrophilic surface: 221.1555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.