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PUBCHEM-ZINC06523990

 MMsINC code: MMs03782058
Type: Neutral
Formula: C9H9IN2O4
SMILES:   IC1=CN(C2OCC(=C2)CO)C(=O)NC1=O
InChI:   InChI=1/C9H9IN2O4/c10-6-2-12(9(15)11-8(6)14)7-1-5(3-13)4-16-7/h1-2,7,13H,3-4H2,(H,11,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=4.75541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.085 g/mol  logS: -2.66596  SlogP: 0.1985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140373  Sterimol/B1: 2.62819  Sterimol/B2: 3.31504  Sterimol/B3: 4.16476
  Sterimol/B4: 4.57038  Sterimol/L: 13.2605 
 
 Surface and Volume Properties
  Accessible surface: 434.829  Positive charged surface: 236.081  Negative charged surface: 198.748  Volume: 212.125
  Hydrophobic surface: 234.265  Hydrophilic surface: 200.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.