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PEAKDALE-ZINC01739160

 MMsINC code: MMs02614594
Type: Neutral
Formula: C18H14FN5
SMILES:   Fc1ccccc1-c1nc(nc(NCCC#N)c1)-c1ccncc1
InChI:   InChI=1/C18H14FN5/c19-15-5-2-1-4-14(15)16-12-17(22-9-3-8-20)24-18(23-16)13-6-10-21-11-7-13/h1-2,4-7,10-12H,3,9H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.343 g/mol  logS: -4.77243  SlogP: 3.67028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813452  Sterimol/B1: 2.37412  Sterimol/B2: 2.37649  Sterimol/B3: 3.4414
  Sterimol/B4: 9.81377  Sterimol/L: 16.0912 
 
 Surface and Volume Properties
  Accessible surface: 572.035  Positive charged surface: 352.606  Negative charged surface: 208.357  Volume: 305
  Hydrophobic surface: 417.786  Hydrophilic surface: 154.249
 
 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.