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CHEMBRIDGE-ZINC02206637

 MMsINC code: MMs00704390
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(OCC)=O
InChI:   InChI=1/C9H12N2O4/c1-3-15-7(12)5-11-4-6(2)8(13)10-9(11)14/h4H,3,5H2,1-2H3,(H,10,13,14)

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Potential Energy
Epot(MMFF94)=1.82196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.05939  SlogP: 0.0051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669593  Sterimol/B1: 2.77503  Sterimol/B2: 3.53457  Sterimol/B3: 3.69453
  Sterimol/B4: 4.85535  Sterimol/L: 13.4788 
 
 Surface and Volume Properties
  Accessible surface: 423.167  Positive charged surface: 274.716  Negative charged surface: 148.451  Volume: 191.375
  Hydrophobic surface: 242.573  Hydrophilic surface: 180.594
 
 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.