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ASINEX-ZINC04725686

 MMsINC code: MMs00366174
Type: Neutral
Formula: C15H10N4OS
SMILES:   s1c2c(nc1N\N=C/1\c3c(NC\1=O)cccc3)cccc2
InChI:   InChI=1/C15H10N4OS/c20-14-13(9-5-1-2-6-10(9)16-14)18-19-15-17-11-7-3-4-8-12(11)21-15/h1-8H,(H,17,19)(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.338 g/mol  logS: -4.94349  SlogP: 3.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00142821  Sterimol/B1: 2.1839  Sterimol/B2: 2.37251  Sterimol/B3: 2.542
  Sterimol/B4: 7.53763  Sterimol/L: 16.3852 
 
 Surface and Volume Properties
  Accessible surface: 506.239  Positive charged surface: 259.361  Negative charged surface: 246.878  Volume: 258.875
  Hydrophobic surface: 363.485  Hydrophilic surface: 142.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.