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ASINEX-ZINC01204631

 MMsINC code: MMs00231042
Type: Ionized
Formula: C6H4IN2O4-
SMILES:   IC1=CN(CC(=O)[O-])C(=O)NC1=O
InChI:   InChI=1/C6H5IN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.012 g/mol  logS: -2.43717  SlogP: -1.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986042  Sterimol/B1: 2.47842  Sterimol/B2: 3.87058  Sterimol/B3: 4.11908
  Sterimol/B4: 5.23745  Sterimol/L: 11.07 
 
 Surface and Volume Properties
  Accessible surface: 364.298  Positive charged surface: 127.852  Negative charged surface: 236.446  Volume: 165.625
  Hydrophobic surface: 158.129  Hydrophilic surface: 206.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00231041
ASINEX-ZINC01204631