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ASINEX-ZINC00068951

 MMsINC code: MMs00068653
Type: Neutral
Formula: C19H16N3+
SMILES:   [nH+]1c(cc(-c2ccc(cc2)C)c(C#N)c1N)-c1ccccc1
InChI:   InChI=1/C19H15N3/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.358 g/mol  logS: -5.7809  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075229  Sterimol/B1: 3.11354  Sterimol/B2: 3.53883  Sterimol/B3: 3.74551
  Sterimol/B4: 7.3844  Sterimol/L: 15.9133 
 
 Surface and Volume Properties
  Accessible surface: 559.339  Positive charged surface: 327.325  Negative charged surface: 228.295  Volume: 295.5
  Hydrophobic surface: 419.22  Hydrophilic surface: 140.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00068654
ASINEX-ZINC00068951