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NCID-ZINC01642475

 MMsINC code: MMs02284289
Type: Ionized
Formula: C5H2IN2O4-
SMILES:   IC=1C(=O)NC(=O)NC=1C(=O)[O-]
InChI:   InChI=1/C5H3IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)/p-1

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Potential Energy
Epot(MMFF94)=-2.64443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.985 g/mol  logS: -2.84196  SlogP: -1.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79961e-08  Sterimol/B1: 2.35791  Sterimol/B2: 2.35809  Sterimol/B3: 4.23936
  Sterimol/B4: 5.26931  Sterimol/L: 9.22171 
 
 Surface and Volume Properties
  Accessible surface: 325.968  Positive charged surface: 105.457  Negative charged surface: 220.511  Volume: 145.875
  Hydrophobic surface: 99.2834  Hydrophilic surface: 226.6846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02284288
NCID-ZINC01642475