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NCID-ZINC06041818

 MMsINC code: MMs02519985
Type: Neutral
Formula: C18H14N3O+
SMILES:   O(C)c1cc\2c(-n3[n+](c4c(c3/C/2=C\C#N)cccc4)C)cc1
InChI:   InChI=1/C18H14N3O/c1-20-16-6-4-3-5-14(16)18-13(9-10-19)15-11-12(22-2)7-8-17(15)21(18)20/h3-9,11H,1-2H3/q+1/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.33 g/mol  logS: -4.44713  SlogP: 2.90877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714504  Sterimol/B1: 2.01325  Sterimol/B2: 2.38811  Sterimol/B3: 2.51346
  Sterimol/B4: 8.97641  Sterimol/L: 15.8497 
 
 Surface and Volume Properties
  Accessible surface: 508.47  Positive charged surface: 312.472  Negative charged surface: 190.437  Volume: 281.75
  Hydrophobic surface: 405.185  Hydrophilic surface: 103.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.