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PUBCHEM-ZINC05926849

 MMsINC code: MMs03447159
Type: Neutral
Formula: C16H16N6S
SMILES:   S=C1NN=C(N1\N=C\C(=C\c1ccccc1)\C)c1n[nH]c(c1)C
InChI:   InChI=1/C16H16N6S/c1-11(8-13-6-4-3-5-7-13)10-17-22-15(20-21-16(22)23)14-9-12(2)18-19-14/h3-10H,1-2H3,(H,18,19)(H,21,23)/b11-8-,17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.412 g/mol  logS: -4.49473  SlogP: 2.65912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185485  Sterimol/B1: 2.57089  Sterimol/B2: 4.9086  Sterimol/B3: 5.51179
  Sterimol/B4: 7.06447  Sterimol/L: 15.9905 
 
 Surface and Volume Properties
  Accessible surface: 589.131  Positive charged surface: 325.031  Negative charged surface: 264.1  Volume: 308.375
  Hydrophobic surface: 390.785  Hydrophilic surface: 198.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.