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ACROSORGANICS-ZINC01690092

 MMsINC code: MMs00011040
Type: Neutral
Formula: C11H7N
SMILES:   N#Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.184 g/mol  logS: -3.61369  SlogP: 2.71148  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51119e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09942  Sterimol/B3: 4.00266
  Sterimol/B4: 5.71094  Sterimol/L: 10.0643 
 
 Surface and Volume Properties
  Accessible surface: 343.925  Positive charged surface: 159.158  Negative charged surface: 173.696  Volume: 162
  Hydrophobic surface: 272.83  Hydrophilic surface: 71.095
 
 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.