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CHEMBLOCK-ZINC04726883

 MMsINC code: MMs00574201
Type: Neutral
Formula: C14H12FN3
SMILES:   Fc1ccccc1-c1c(C)c(nc(N)c1C#N)C
InChI:   InChI=1/C14H12FN3/c1-8-9(2)18-14(17)11(7-16)13(8)10-5-3-4-6-12(10)15/h3-6H,1-2H3,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.269 g/mol  logS: -3.70503  SlogP: 2.95842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136294  Sterimol/B1: 2.16472  Sterimol/B2: 3.62623  Sterimol/B3: 3.87912
  Sterimol/B4: 7.85352  Sterimol/L: 12.312 
 
 Surface and Volume Properties
  Accessible surface: 445.088  Positive charged surface: 250.315  Negative charged surface: 194.498  Volume: 230.75
  Hydrophobic surface: 308.007  Hydrophilic surface: 137.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00574202
CHEMBLOCK-ZINC04726883