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PEAKDALE-ZINC01738405

 MMsINC code: MMs02614406
Type: Neutral
Formula: C17H14N6
SMILES:   n1c(cc(nc1-c1ccncc1)NCCC#N)-c1ncccc1
InChI:   InChI=1/C17H14N6/c18-7-3-9-21-16-12-15(14-4-1-2-8-20-14)22-17(23-16)13-5-10-19-11-6-13/h1-2,4-6,8,10-12H,3,9H2,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.341 g/mol  logS: -3.18811  SlogP: 2.92618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00827456  Sterimol/B1: 2.37305  Sterimol/B2: 2.37782  Sterimol/B3: 3.06818
  Sterimol/B4: 10.5304  Sterimol/L: 16.2142 
 
 Surface and Volume Properties
  Accessible surface: 566.533  Positive charged surface: 380.331  Negative charged surface: 180.667  Volume: 295.125
  Hydrophobic surface: 395.802  Hydrophilic surface: 170.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.