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PEAKDALE-ZINC01736634

 MMsINC code: MMs02614181
Type: Neutral
Formula: C19H16FN5
SMILES:   Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCC#N)c1)C
InChI:   InChI=1/C19H16FN5/c1-13-24-18(10-19(25-13)23-8-2-7-21)16-9-15(11-22-12-16)14-3-5-17(20)6-4-14/h3-6,9-12H,2,8H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.37 g/mol  logS: -4.50544  SlogP: 3.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00615597  Sterimol/B1: 2.02873  Sterimol/B2: 2.37323  Sterimol/B3: 2.51196
  Sterimol/B4: 9.59022  Sterimol/L: 18.4326 
 
 Surface and Volume Properties
  Accessible surface: 607.013  Positive charged surface: 356.299  Negative charged surface: 234.502  Volume: 319
  Hydrophobic surface: 440.204  Hydrophilic surface: 166.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.