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CHEMDIV-ZINC03638974

 MMsINC code: MMs00912910
Type: Neutral
Formula: C19H17N4+
SMILES:   [nH+]1c(-c2ccccc2)c(CC)c(-c2ccncc2)c(C#N)c1N
InChI:   InChI=1/C19H16N4/c1-2-15-17(13-8-10-22-11-9-13)16(12-20)19(21)23-18(15)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H2,21,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.373 g/mol  logS: -4.72453  SlogP: 3.24595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151116  Sterimol/B1: 2.44105  Sterimol/B2: 2.56934  Sterimol/B3: 4.92914
  Sterimol/B4: 8.30784  Sterimol/L: 14.5613 
 
 Surface and Volume Properties
  Accessible surface: 542.182  Positive charged surface: 367.495  Negative charged surface: 174.009  Volume: 307.375
  Hydrophobic surface: 368.165  Hydrophilic surface: 174.017
 
 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


MMs00912911
CHEMDIV-ZINC03638974