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CHEMDIV-ZINC00296234

 MMsINC code: MMs00849231
Type: Neutral
Formula: C19H17N4+
SMILES:   [nH+]1ccc(Nc2ccccc2)c(C#N)c1NCc1ccccc1
InChI:   InChI=1/C19H16N4/c20-13-17-18(23-16-9-5-2-6-10-16)11-12-21-19(17)22-14-15-7-3-1-4-8-15/h1-12H,14H2,(H2,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.373 g/mol  logS: -3.94922  SlogP: 3.99448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653554  Sterimol/B1: 2.97171  Sterimol/B2: 3.26059  Sterimol/B3: 3.68486
  Sterimol/B4: 7.97733  Sterimol/L: 15.8352 
 
 Surface and Volume Properties
  Accessible surface: 582.774  Positive charged surface: 361.748  Negative charged surface: 221.026  Volume: 308.875
  Hydrophobic surface: 460.905  Hydrophilic surface: 121.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00849232
CHEMDIV-ZINC00296234