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ASINEX-ZINC00819105

 MMsINC code: MMs00180313
Type: Tautomer
Formula: C18H15FN4
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)C#N
InChI:   InChI=1/C18H15FN4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14/h2-9,12H,11H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.344 g/mol  logS: -5.0903  SlogP: 4.33558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390146  Sterimol/B1: 2.55421  Sterimol/B2: 3.44152  Sterimol/B3: 3.94337
  Sterimol/B4: 5.83648  Sterimol/L: 19.4605 
 
 Surface and Volume Properties
  Accessible surface: 560.129  Positive charged surface: 331.715  Negative charged surface: 228.414  Volume: 295.75
  Hydrophobic surface: 442.033  Hydrophilic surface: 118.096
 
 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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Parent related molecule:


MMs00180312
ASINEX-ZINC00819105