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PUBCHEM-ZINC00400519

 MMsINC code: MMs02675587
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1N(CCO)C(=O)N(C=C1)CCO
InChI:   InChI=1/C8H12N2O4/c11-5-3-9-2-1-7(13)10(4-6-12)8(9)14/h1-2,11-12H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: 0.20401  SlogP: -1.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167475  Sterimol/B1: 2.44326  Sterimol/B2: 2.93204  Sterimol/B3: 3.76673
  Sterimol/B4: 6.25188  Sterimol/L: 10.5499 
 
 Surface and Volume Properties
  Accessible surface: 378.875  Positive charged surface: 288.264  Negative charged surface: 90.6108  Volume: 177.625
  Hydrophobic surface: 239.243  Hydrophilic surface: 139.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.