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ASINEX-ZINC00809964

 MMsINC code: MMs00174780
Type: Tautomer
Formula: C14H12FN3
SMILES:   Fc1cc(NCc2nc3n(c2)C=CC=C3)ccc1
InChI:   InChI=1/C14H12FN3/c15-11-4-3-5-12(8-11)16-9-13-10-18-7-2-1-6-14(18)17-13/h1-8,10,16H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.269 g/mol  logS: -2.62798  SlogP: 3.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605146  Sterimol/B1: 2.95281  Sterimol/B2: 3.10109  Sterimol/B3: 4.11539
  Sterimol/B4: 4.16725  Sterimol/L: 15.7406 
 
 Surface and Volume Properties
  Accessible surface: 473.497  Positive charged surface: 253.72  Negative charged surface: 219.777  Volume: 228.875
  Hydrophobic surface: 418.627  Hydrophilic surface: 54.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00174779
ASINEX-ZINC00809964