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IBS-ZINC05032587

 MMsINC code: MMs01916348
Type: Tautomer
Formula: C17H20FN5
SMILES:   Fc1cc2c3ncnc(NCCN4CCCCC4)c3[nH]c2cc1
InChI:   InChI=1/C17H20FN5/c18-12-4-5-14-13(10-12)15-16(22-14)17(21-11-20-15)19-6-9-23-7-2-1-3-8-23/h4-5,10-11,22H,1-3,6-9H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.38 g/mol  logS: -3.44786  SlogP: 3.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219922  Sterimol/B1: 2.9019  Sterimol/B2: 2.92955  Sterimol/B3: 3.43687
  Sterimol/B4: 6.90808  Sterimol/L: 18.7487 
 
 Surface and Volume Properties
  Accessible surface: 569.876  Positive charged surface: 406.835  Negative charged surface: 157.23  Volume: 298.375
  Hydrophobic surface: 464.259  Hydrophilic surface: 105.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01916347
IBS-ZINC05032587