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ASINEX-ZINC00182951

 MMsINC code: MMs00086867
Type: Neutral
Formula: C7H7IN2O4
SMILES:   IC1=CN(CCC(O)=O)C(=O)NC1=O
InChI:   InChI=1/C7H7IN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14)

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Potential Energy
Epot(MMFF94)=-10.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.047 g/mol  logS: -2.05864  SlogP: 0.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766784  Sterimol/B1: 2.61891  Sterimol/B2: 3.0846  Sterimol/B3: 4.09407
  Sterimol/B4: 5.12574  Sterimol/L: 12.4499 
 
 Surface and Volume Properties
  Accessible surface: 395.193  Positive charged surface: 176.34  Negative charged surface: 218.853  Volume: 183.75
  Hydrophobic surface: 185.618  Hydrophilic surface: 209.575
 
 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


MMs00086868
ASINEX-ZINC00182951