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PUBCHEM-ZINC02046904

 MMsINC code: MMs02865180
Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1NC(=O)NC(CC(CO)CO)=C1C
InChI:   InChI=1/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.11886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -0.28197  SlogP: -0.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124328  Sterimol/B1: 2.07399  Sterimol/B2: 2.92124  Sterimol/B3: 3.63688
  Sterimol/B4: 6.92532  Sterimol/L: 11.5277 
 
 Surface and Volume Properties
  Accessible surface: 396.886  Positive charged surface: 270.536  Negative charged surface: 126.35  Volume: 191
  Hydrophobic surface: 166.655  Hydrophilic surface: 230.231
 
 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.