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ASINEX-ZINC01204631

 MMsINC code: MMs00231041
Type: Neutral
Formula: C6H5IN2O4
SMILES:   IC1=CN(CC(O)=O)C(=O)NC1=O
InChI:   InChI=1/C6H5IN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)

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Potential Energy
Epot(MMFF94)=4.84359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.02 g/mol  logS: -2.17672  SlogP: 0.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108247  Sterimol/B1: 2.60322  Sterimol/B2: 3.58055  Sterimol/B3: 4.03276
  Sterimol/B4: 5.10605  Sterimol/L: 10.9395 
 
 Surface and Volume Properties
  Accessible surface: 365.558  Positive charged surface: 154.623  Negative charged surface: 210.935  Volume: 167.625
  Hydrophobic surface: 153.95  Hydrophilic surface: 211.608
 
 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


MMs00231042
ASINEX-ZINC01204631