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ASINEX-ZINC01350605

 MMsINC code: MMs00242799
Type: Neutral
Formula: C10H12IN3O4
SMILES:   IC1=CN(CC(=O)N2CCOCC2)C(=O)NC1=O
InChI:   InChI=1/C10H12IN3O4/c11-7-5-14(10(17)12-9(7)16)6-8(15)13-1-3-18-4-2-13/h5H,1-4,6H2,(H,12,16,17)

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Potential Energy
Epot(MMFF94)=40.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.127 g/mol  logS: -2.53894  SlogP: -0.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133132  Sterimol/B1: 2.66199  Sterimol/B2: 3.99504  Sterimol/B3: 4.08998
  Sterimol/B4: 4.82153  Sterimol/L: 13.7275 
 
 Surface and Volume Properties
  Accessible surface: 469.657  Positive charged surface: 273.014  Negative charged surface: 196.643  Volume: 239.875
  Hydrophobic surface: 316.543  Hydrophilic surface: 153.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.