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IFLAB-ZINC02455488

 MMsINC code: MMs01989194
Type: Neutral
Formula: C8H10N2O4
SMILES:   O=C1NC(=O)NC(=C1)CC(OCC)=O
InChI:   InChI=1/C8H10N2O4/c1-2-14-7(12)4-5-3-6(11)10-8(13)9-5/h3H,2,4H2,1H3,(H2,9,10,11,13)

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Potential Energy
Epot(MMFF94)=-11.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -1.32915  SlogP: -0.3371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718903  Sterimol/B1: 2.79781  Sterimol/B2: 3.51006  Sterimol/B3: 3.82693
  Sterimol/B4: 4.07313  Sterimol/L: 12.9699 
 
 Surface and Volume Properties
  Accessible surface: 397.315  Positive charged surface: 252.17  Negative charged surface: 145.145  Volume: 172.25
  Hydrophobic surface: 181.478  Hydrophilic surface: 215.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.