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IBS-ZINC01270227

 MMsINC code: MMs01765315
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC=1N(CC=C)C(=O)NC(=O)C=1C(=O)C
InChI:   InChI=1/C9H10N2O4/c1-3-4-11-8(14)6(5(2)12)7(13)10-9(11)15/h3,14H,1,4H2,2H3,(H,10,13,15)

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Potential Energy
Epot(MMFF94)=-8.79597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.11488  SlogP: 0.0828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070338  Sterimol/B1: 2.88127  Sterimol/B2: 3.06479  Sterimol/B3: 3.30002
  Sterimol/B4: 5.19399  Sterimol/L: 11.6995 
 
 Surface and Volume Properties
  Accessible surface: 382.054  Positive charged surface: 233.211  Negative charged surface: 148.843  Volume: 182.25
  Hydrophobic surface: 167.749  Hydrophilic surface: 214.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.