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IBS-ZINC05024491

 MMsINC code: MMs01912427
Type: Ionized
Formula: C16H19FN5O+
SMILES:   Fc1cc2c3ncnc(NCC[NH+]4CCOCC4)c3[nH]c2cc1
InChI:   InChI=1/C16H18FN5O/c17-11-1-2-13-12(9-11)14-15(21-13)16(20-10-19-14)18-3-4-22-5-7-23-8-6-22/h1-2,9-10,21H,3-8H2,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -2.9608  SlogP: 0.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196452  Sterimol/B1: 2.95468  Sterimol/B2: 3.14699  Sterimol/B3: 3.19456
  Sterimol/B4: 6.77645  Sterimol/L: 18.1905 
 
 Surface and Volume Properties
  Accessible surface: 555.777  Positive charged surface: 407.564  Negative charged surface: 143.375  Volume: 295
  Hydrophobic surface: 418.336  Hydrophilic surface: 137.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01912426
IBS-ZINC05024491