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IBS-ZINC02331455

 MMsINC code: MMs01834591
Type: Neutral
Formula: C17H20FN5O
SMILES:   Fc1cc2c3ncnc(NCCCN4CCOCC4)c3[nH]c2cc1
InChI:   InChI=1/C17H20FN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.379 g/mol  logS: -3.18696  SlogP: 2.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193416  Sterimol/B1: 2.6116  Sterimol/B2: 2.87905  Sterimol/B3: 3.4641
  Sterimol/B4: 7.66533  Sterimol/L: 19.4431 
 
 Surface and Volume Properties
  Accessible surface: 593.659  Positive charged surface: 438.753  Negative charged surface: 149.095  Volume: 307.75
  Hydrophobic surface: 473.409  Hydrophilic surface: 120.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01834592
IBS-ZINC02331455