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PUBCHEM-ZINC02532470

 MMsINC code: MMs02895933
Type: Neutral
Formula: C5H4INO3
SMILES:   ICc1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C5H4INO3/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.995 g/mol  logS: -4.01977  SlogP: 2.3892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668977  Sterimol/B1: 2.25939  Sterimol/B2: 2.38366  Sterimol/B3: 4.13787
  Sterimol/B4: 4.94497  Sterimol/L: 10.9339 
 
 Surface and Volume Properties
  Accessible surface: 335.377  Positive charged surface: 101.415  Negative charged surface: 233.961  Volume: 138.375
  Hydrophobic surface: 215.153  Hydrophilic surface: 120.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.