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LOPAC-ZINC02047688

 MMsINC code: MMs02125608
Type: Neutral
Formula: C7H8IN3O4
SMILES:   IC1=CN(CC(N)C(O)=O)C(=O)NC1=O
InChI:   InChI=1/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.062 g/mol  logS: -1.86808  SlogP: -0.6646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910099  Sterimol/B1: 2.50055  Sterimol/B2: 3.73328  Sterimol/B3: 4.19111
  Sterimol/B4: 5.07999  Sterimol/L: 12.2279 
 
 Surface and Volume Properties
  Accessible surface: 408.19  Positive charged surface: 193.507  Negative charged surface: 214.684  Volume: 195.125
  Hydrophobic surface: 161.183  Hydrophilic surface: 247.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.