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CHEMDIV-ZINC06402583

 MMsINC code: MMs00998574
Type: Neutral
Formula: C17H12FN4+
SMILES:   Fc1ccc(cc1)-c1[nH+]c(N)c(C#N)c(c1)-c1cccnc1
InChI:   InChI=1/C17H11FN4/c18-13-5-3-11(4-6-13)16-8-14(12-2-1-7-21-10-12)15(9-19)17(20)22-16/h1-8,10H,(H2,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.309 g/mol  logS: -4.34382  SlogP: 2.82268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868027  Sterimol/B1: 2.32825  Sterimol/B2: 2.42728  Sterimol/B3: 4.741
  Sterimol/B4: 7.54152  Sterimol/L: 14.9962 
 
 Surface and Volume Properties
  Accessible surface: 526.512  Positive charged surface: 311.193  Negative charged surface: 211.079  Volume: 277.125
  Hydrophobic surface: 366.954  Hydrophilic surface: 159.558
 
 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


MMs00998575
CHEMDIV-ZINC06402583