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CHEMBRIDGE-ZINC04178530

MMsINC code: MMs00764779

Type: Neutral
Formula: C16H11N3S
SMILES:   s1ccnc1Nc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C16H11N3S/c1-3-7-13-11(5-1)15(19-16-17-9-10-20-16)12-6-2-4-8-14(12)18-13/h1-10H,(H,17,18,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.351 g/mol  logS: -4.91179  SlogP: 4.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106318  Sterimol/B1: 2.53429  Sterimol/B2: 3.15366  Sterimol/B3: 4.03125
  Sterimol/B4: 9.07026  Sterimol/L: 12.3965 
 
 Surface and Volume Properties
  Accessible surface: 476.756  Positive charged surface: 260.661  Negative charged surface: 210.133  Volume: 257.875
  Hydrophobic surface: 415.336  Hydrophilic surface: 61.42
 
 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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Ions/Tautomers related molecules: no related molecules available.