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IBS-ZINC00501879

 MMsINC code: MMs01741653
Type: Neutral
Formula: C13H10FN3
SMILES:   Fc1ccc(cc1)-c1cc(nc(N)c1C#N)C
InChI:   InChI=1/C13H10FN3/c1-8-6-11(12(7-15)13(16)17-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H2,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.242 g/mol  logS: -3.54456  SlogP: 2.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661673  Sterimol/B1: 2.20885  Sterimol/B2: 2.55382  Sterimol/B3: 3.23817
  Sterimol/B4: 7.47992  Sterimol/L: 12.5654 
 
 Surface and Volume Properties
  Accessible surface: 433.733  Positive charged surface: 239.862  Negative charged surface: 189.311  Volume: 216.375
  Hydrophobic surface: 297.011  Hydrophilic surface: 136.722
 
 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


MMs01741654
IBS-ZINC00501879