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CHEMBRIDGE-ZINC00124423

 MMsINC code: MMs00589849
Type: Neutral
Formula: C17H13N5S
SMILES:   S(c1nc2c(cccc2)c(c1)C)c1nnnn1-c1ccccc1
InChI:   InChI=1/C17H13N5S/c1-12-11-16(18-15-10-6-5-9-14(12)15)23-17-19-20-21-22(17)13-7-3-2-4-8-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.392 g/mol  logS: -5.87405  SlogP: 3.67012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137541  Sterimol/B1: 2.27102  Sterimol/B2: 2.44507  Sterimol/B3: 3.02804
  Sterimol/B4: 7.57563  Sterimol/L: 16.5205 
 
 Surface and Volume Properties
  Accessible surface: 541.731  Positive charged surface: 252.901  Negative charged surface: 253.158  Volume: 292.875
  Hydrophobic surface: 482.126  Hydrophilic surface: 59.605
 
 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.