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ENAMINE-ZINC03202319

 MMsINC code: MMs01304774
Type: Neutral
Formula: C11H9N2O+
SMILES:   o1c(ccc1C[n+]1ccccc1)C#N
InChI:   InChI=1/C11H9N2O/c12-8-10-4-5-11(14-10)9-13-6-2-1-3-7-13/h1-7H,9H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.206 g/mol  logS: -2.01968  SlogP: 1.75348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148161  Sterimol/B1: 2.097  Sterimol/B2: 3.70184  Sterimol/B3: 4.28314
  Sterimol/B4: 4.6883  Sterimol/L: 12.4717 
 
 Surface and Volume Properties
  Accessible surface: 397.431  Positive charged surface: 242.552  Negative charged surface: 154.879  Volume: 184.625
  Hydrophobic surface: 267.081  Hydrophilic surface: 130.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.