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NCID-ZINC01619298

 MMsINC code: MMs02267873
Type: Neutral
Formula: C8H10N2O4
SMILES:   O=C1NC(=O)N(C=C1)CC(OCC)=O
InChI:   InChI=1/C8H10N2O4/c1-2-14-7(12)5-10-4-3-6(11)9-8(10)13/h3-4H,2,5H2,1H3,(H,9,11,13)

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Potential Energy
Epot(MMFF94)=-1.08985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -1.04244  SlogP: -0.385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0740784  Sterimol/B1: 2.75336  Sterimol/B2: 3.38258  Sterimol/B3: 3.61371
  Sterimol/B4: 3.96811  Sterimol/L: 13.5832 
 
 Surface and Volume Properties
  Accessible surface: 391.671  Positive charged surface: 242.78  Negative charged surface: 148.891  Volume: 174.375
  Hydrophobic surface: 205.688  Hydrophilic surface: 185.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.