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ENAMINE-ZINC03123844

 MMsINC code: MMs01290799
Type: Neutral
Formula: C8H6INO2
SMILES:   Ic1cc(ccc1)\C=C\[N+](=O)[O-]
InChI:   InChI=1/C8H6INO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.045 g/mol  logS: -3.38324  SlogP: 2.5386  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.38371e-07  Sterimol/B1: 2.35695  Sterimol/B2: 2.35905  Sterimol/B3: 2.75527
  Sterimol/B4: 6.68888  Sterimol/L: 11.6385 
 
 Surface and Volume Properties
  Accessible surface: 379.007  Positive charged surface: 118.412  Negative charged surface: 260.595  Volume: 172.75
  Hydrophobic surface: 289.69  Hydrophilic surface: 89.317
 
 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.