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PUBCHEM-ZINC06520572

 MMsINC code: MMs03779022
Type: Neutral
Formula: C10H12N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(C#C)=C1C
InChI:   InChI=1/C10H12N2O4/c1-3-8-7(2)9(14)11-10(15)12(8)6-16-5-4-13/h1,13H,4-6H2,2H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=-6.56195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -1.18706  SlogP: -0.588192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206927  Sterimol/B1: 2.85761  Sterimol/B2: 4.34341  Sterimol/B3: 4.64522
  Sterimol/B4: 5.5386  Sterimol/L: 11.3187 
 
 Surface and Volume Properties
  Accessible surface: 424.051  Positive charged surface: 272.793  Negative charged surface: 151.258  Volume: 203.875
  Hydrophobic surface: 251.431  Hydrophilic surface: 172.62
 
 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.