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ACROSORGANICS-ZINC00331802

MMsINC code: MMs00006715

Type: Neutral
Formula: C5H4IN
SMILES:   Ic1cccnc1
InChI:   InChI=1/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.998 g/mol  logS: -1.11826  SlogP: 1.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.90754e-07  Sterimol/B1: 2.35628  Sterimol/B2: 2.35972  Sterimol/B3: 2.9531
  Sterimol/B4: 4.12619  Sterimol/L: 9.48701 
 
 Surface and Volume Properties
  Accessible surface: 286.242  Positive charged surface: 133.751  Negative charged surface: 152.491  Volume: 118.5
  Hydrophobic surface: 270.416  Hydrophilic surface: 15.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.