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PUBCHEM-ZINC00505585

 MMsINC code: MMs02694940
Type: Neutral
Formula: C17H19N5
SMILES:   n1n(c(\N=C\N2CCCCCC2)c(c1)C#N)-c1ccccc1
InChI:   InChI=1/C17H19N5/c18-12-15-13-20-22(16-8-4-3-5-9-16)17(15)19-14-21-10-6-1-2-7-11-21/h3-5,8-9,13-14H,1-2,6-7,10-11H2/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -3.24405  SlogP: 3.27978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114252  Sterimol/B1: 2.4835  Sterimol/B2: 3.95173  Sterimol/B3: 3.98373
  Sterimol/B4: 8.99061  Sterimol/L: 14.293 
 
 Surface and Volume Properties
  Accessible surface: 537.188  Positive charged surface: 350.442  Negative charged surface: 186.746  Volume: 296.375
  Hydrophobic surface: 442.796  Hydrophilic surface: 94.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.