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CHEMDIV-ZINC02404950

 MMsINC code: MMs00875144
Type: Neutral
Formula: C17H12FN4+
SMILES:   Fc1ccc(cc1)-c1[nH+]c(N)c(C#N)c(c1)-c1ccncc1
InChI:   InChI=1/C17H11FN4/c18-13-3-1-12(2-4-13)16-9-14(11-5-7-21-8-6-11)15(10-19)17(20)22-16/h1-9H,(H2,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2373 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: 0.0976267  Sterimol/B1: 2.59669  Sterimol/B2: 2.86354  Sterimol/B3: 4.57712
  Sterimol/B4: 6.93433  Sterimol/L: 14.5465 
 
 Surface and Volume Properties
  Accessible surface: 529.69  Positive charged surface: 323.09  Negative charged surface: 203.173  Volume: 274.25
  Hydrophobic surface: 369.495  Hydrophilic surface: 160.195
 
 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


MMs00875145
CHEMDIV-ZINC02404950