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ASINEX-ZINC00905712

 MMsINC code: MMs00214848
Type: Neutral
Formula: C21H17FN4O
SMILES:   Fc1ccc(cc1)C1=NNC(=Nc2c1cc(OCC)cc2)c1cccnc1
InChI:   InChI=1/C21H17FN4O/c1-2-27-17-9-10-19-18(12-17)20(14-5-7-16(22)8-6-14)25-26-21(24-19)15-4-3-11-23-13-15/h3-13H,2H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.392 g/mol  logS: -5.29241  SlogP: 4.0533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634382  Sterimol/B1: 2.53616  Sterimol/B2: 3.06069  Sterimol/B3: 4.03039
  Sterimol/B4: 9.74884  Sterimol/L: 17.0844 
 
 Surface and Volume Properties
  Accessible surface: 619.191  Positive charged surface: 391.381  Negative charged surface: 227.81  Volume: 336.75
  Hydrophobic surface: 526.753  Hydrophilic surface: 92.438
 
 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.