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ASINEX-ZINC00613425

MMsINC code: MMs00140913

Type: Neutral
Formula: C14H12N4S
SMILES:   s1cc(nc1Nc1ncccc1C)-c1cccnc1
InChI:   InChI=1/C14H12N4S/c1-10-4-2-7-16-13(10)18-14-17-12(9-19-14)11-5-3-6-15-8-11/h2-9H,1H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -2.8272  SlogP: 3.65212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00318564  Sterimol/B1: 1.969  Sterimol/B2: 2.18237  Sterimol/B3: 2.5123
  Sterimol/B4: 6.79139  Sterimol/L: 16.0764 
 
 Surface and Volume Properties
  Accessible surface: 485.547  Positive charged surface: 312.046  Negative charged surface: 173.501  Volume: 250.75
  Hydrophobic surface: 428.779  Hydrophilic surface: 56.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.