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CHEMBRIDGE-ZINC02470252

MMsINC code: MMs00709795

Type: Neutral
Formula: C6H10N2O4
SMILES:   OC(=O)C(NC=O)CCC(=O)N
InChI:   InChI=1/C6H10N2O4/c7-5(10)2-1-4(6(11)12)8-3-9/h3-4H,1-2H2,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: -0.01748  SlogP: -1.5489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894363  Sterimol/B1: 2.56802  Sterimol/B2: 3.03142  Sterimol/B3: 3.46649
  Sterimol/B4: 5.22051  Sterimol/L: 10.849 
 
 Surface and Volume Properties
  Accessible surface: 357.524  Positive charged surface: 237.766  Negative charged surface: 119.758  Volume: 151.25
  Hydrophobic surface: 88.1091  Hydrophilic surface: 269.4149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00709796
CHEMBRIDGE-ZINC02470252