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ASINEX-ZINC00419951

 MMsINC code: MMs00133007
Type: Neutral
Formula: C13H17N5OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C13H17N5OS/c14-6-9-7-16-13(18-12(9)15)20-8-11(19)17-10-4-2-1-3-5-10/h7,10H,1-5,8H2,(H,17,19)(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.379 g/mol  logS: -3.93766  SlogP: 1.47148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294729  Sterimol/B1: 2.51095  Sterimol/B2: 2.8247  Sterimol/B3: 3.59088
  Sterimol/B4: 4.97373  Sterimol/L: 18.38 
 
 Surface and Volume Properties
  Accessible surface: 540.835  Positive charged surface: 376.805  Negative charged surface: 164.031  Volume: 271
  Hydrophobic surface: 294.717  Hydrophilic surface: 246.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.