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NCID-ZINC01642475

 MMsINC code: MMs02284288
Type: Neutral
Formula: C5H3IN2O4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.62301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.993 g/mol  logS: -2.58151  SlogP: -0.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.94772e-07  Sterimol/B1: 2.35053  Sterimol/B2: 2.36547  Sterimol/B3: 4.25879
  Sterimol/B4: 5.32637  Sterimol/L: 9.51962 
 
 Surface and Volume Properties
  Accessible surface: 324.812  Positive charged surface: 138.831  Negative charged surface: 185.98  Volume: 148.75
  Hydrophobic surface: 98.1974  Hydrophilic surface: 226.6146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02284289
NCID-ZINC01642475