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PUBCHEM-ZINC06500413

 MMsINC code: MMs03769704
Type: Neutral
Formula: C17H13N5S
SMILES:   s1c2c(nc1/C(=C\c1cn(nc1C)CCC#N)/C#N)cccc2
InChI:   InChI=1/C17H13N5S/c1-12-14(11-22(21-12)8-4-7-18)9-13(10-19)17-20-15-5-2-3-6-16(15)23-17/h2-3,5-6,9,11H,4,8H2,1H3/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.392 g/mol  logS: -3.43878  SlogP: 4.04549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110616  Sterimol/B1: 3.70435  Sterimol/B2: 4.18005  Sterimol/B3: 6.97581
  Sterimol/B4: 8.08977  Sterimol/L: 13.6362 
 
 Surface and Volume Properties
  Accessible surface: 565.599  Positive charged surface: 298.224  Negative charged surface: 267.376  Volume: 301.375
  Hydrophobic surface: 370.589  Hydrophilic surface: 195.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.