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NCID-ZINC00277150

 MMsINC code: MMs02213888
Type: Neutral
Formula: C14H12N4S
SMILES:   s1c(nnc1Nc1ccccc1)Nc1ccccc1
InChI:   InChI=1/C14H12N4S/c1-3-7-11(8-4-1)15-13-17-18-14(19-13)16-12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -5.16547  SlogP: 4.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175039  Sterimol/B1: 2.45969  Sterimol/B2: 2.75086  Sterimol/B3: 3.10081
  Sterimol/B4: 6.28185  Sterimol/L: 16.1984 
 
 Surface and Volume Properties
  Accessible surface: 500.017  Positive charged surface: 262.66  Negative charged surface: 237.357  Volume: 251.75
  Hydrophobic surface: 418.446  Hydrophilic surface: 81.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.