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ASINEX-ZINC00186953

 MMsINC code: MMs00087823
Type: Neutral
Formula: C8H9IN2O4
SMILES:   IC1=CN(CC(OCC)=O)C(=O)NC1=O
InChI:   InChI=1/C8H9IN2O4/c1-2-15-6(12)4-11-3-5(9)7(13)10-8(11)14/h3H,2,4H2,1H3,(H,10,13,14)

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Potential Energy
Epot(MMFF94)=11.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.074 g/mol  logS: -2.91626  SlogP: 0.4866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735918  Sterimol/B1: 2.7312  Sterimol/B2: 3.45182  Sterimol/B3: 4.14484
  Sterimol/B4: 5.19121  Sterimol/L: 13.5793 
 
 Surface and Volume Properties
  Accessible surface: 435.669  Positive charged surface: 219.587  Negative charged surface: 216.082  Volume: 204.5
  Hydrophobic surface: 257.991  Hydrophilic surface: 177.678
 
 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.