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NCID-ZINC01636113

 MMsINC code: MMs02279637
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=C1NC(=O)N(C=C1)CC(OCC=C)=O
InChI:   InChI=1/C9H10N2O4/c1-2-5-15-8(13)6-11-4-3-7(12)10-9(11)14/h2-4H,1,5-6H2,(H,10,12,14)

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Potential Energy
Epot(MMFF94)=2.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.21146  SlogP: -0.2189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633741  Sterimol/B1: 2.62384  Sterimol/B2: 3.29723  Sterimol/B3: 3.73212
  Sterimol/B4: 4.52546  Sterimol/L: 14.7478 
 
 Surface and Volume Properties
  Accessible surface: 418.246  Positive charged surface: 237.44  Negative charged surface: 180.807  Volume: 185.375
  Hydrophobic surface: 192.211  Hydrophilic surface: 226.035
 
 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.