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ACROSORGANICS-ZINC04262023

 MMsINC code: MMs00017143
Type: Neutral
Formula: C7H3I2NO
SMILES:   Ic1cc(cc(I)c1O)C#N
InChI:   InChI=1/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.915 g/mol  logS: -3.3569  SlogP: 2.47308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104971  Sterimol/B1: 2.23769  Sterimol/B2: 2.47994  Sterimol/B3: 4.16567
  Sterimol/B4: 6.58358  Sterimol/L: 10.413 
 
 Surface and Volume Properties
  Accessible surface: 381.844  Positive charged surface: 103.665  Negative charged surface: 278.178  Volume: 179.625
  Hydrophobic surface: 268.884  Hydrophilic surface: 112.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.