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NCID-ZINC01699021

 MMsINC code: MMs02329222
Type: Tautomer
Formula: C15H19N5
SMILES:   n1c(cc(nc1NC(NCCc1ccccc1)=N)C)C
InChI:   InChI=1/C15H19N5/c1-11-10-12(2)19-15(18-11)20-14(16)17-9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H3,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -3.5897  SlogP: 2.27238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368815  Sterimol/B1: 1.969  Sterimol/B2: 3.61709  Sterimol/B3: 3.6187
  Sterimol/B4: 6.86429  Sterimol/L: 17.9045 
 
 Surface and Volume Properties
  Accessible surface: 553.31  Positive charged surface: 374.555  Negative charged surface: 178.755  Volume: 278.875
  Hydrophobic surface: 445.781  Hydrophilic surface: 107.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02329221
NCID-ZINC01699021