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PEAKDALE-ZINC01498566

 MMsINC code: MMs02610855
Type: Neutral
Formula: C21H17FN6
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCc2ncc(cn2)C)c1)-c1cccnc1
InChI:   InChI=1/C21H17FN6/c1-14-10-24-20(25-11-14)13-26-19-9-18(15-4-6-17(22)7-5-15)27-21(28-19)16-3-2-8-23-12-16/h2-12H,13H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.407 g/mol  logS: -5.17619  SlogP: 4.32162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218657  Sterimol/B1: 3.62159  Sterimol/B2: 3.62277  Sterimol/B3: 7.26648
  Sterimol/B4: 7.45212  Sterimol/L: 17.2719 
 
 Surface and Volume Properties
  Accessible surface: 657.782  Positive charged surface: 417.523  Negative charged surface: 228.88  Volume: 351.875
  Hydrophobic surface: 549.408  Hydrophilic surface: 108.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.