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NCID-ZINC01590879

 MMsINC code: MMs02245707
Type: Neutral
Formula: C16H9N5S
SMILES:   s1cccc1C=1n2nc(cc2N=NC=1C#N)-c1ccccc1
InChI:   InChI=1/C16H9N5S/c17-10-13-16(14-7-4-8-22-14)21-15(19-18-13)9-12(20-21)11-5-2-1-3-6-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.349 g/mol  logS: -5.22801  SlogP: 4.26667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230523  Sterimol/B1: 3.12111  Sterimol/B2: 3.74356  Sterimol/B3: 4.03368
  Sterimol/B4: 6.34742  Sterimol/L: 15.1305 
 
 Surface and Volume Properties
  Accessible surface: 520.023  Positive charged surface: 214.626  Negative charged surface: 305.396  Volume: 274.5
  Hydrophobic surface: 428.739  Hydrophilic surface: 91.284
 
 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.