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ACROSORGANICS-ZINC00013616

 MMsINC code: MMs00002770
Type: Neutral
Formula: C6H6IN
SMILES:   Ic1cc(N)ccc1
InChI:   InChI=1/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.025 g/mol  logS: -2.09728  SlogP: 1.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00408e-07  Sterimol/B1: 2.35666  Sterimol/B2: 2.35934  Sterimol/B3: 2.50244
  Sterimol/B4: 6.30612  Sterimol/L: 9.30041 
 
 Surface and Volume Properties
  Accessible surface: 311.938  Positive charged surface: 134.001  Negative charged surface: 177.938  Volume: 134.25
  Hydrophobic surface: 249.648  Hydrophilic surface: 62.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.