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ASINEX-ZINC02810593

 MMsINC code: MMs00278295
Type: Tautomer
Formula: C14H14N4S
SMILES:   s1cc(nc1NCC=C)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C14H14N4S/c1-3-7-15-14-17-11(9-19-14)13-10(2)16-12-6-4-5-8-18(12)13/h3-6,8-9H,1,7H2,2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -3.05715  SlogP: 3.41042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202231  Sterimol/B1: 2.3552  Sterimol/B2: 2.50242  Sterimol/B3: 3.34797
  Sterimol/B4: 7.14102  Sterimol/L: 17.0465 
 
 Surface and Volume Properties
  Accessible surface: 513.698  Positive charged surface: 279.094  Negative charged surface: 234.604  Volume: 262
  Hydrophobic surface: 395.065  Hydrophilic surface: 118.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00278294
ASINEX-ZINC02810593