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CHEMBRIDGE-ZINC01016501

 MMsINC code: MMs00652064
Type: Neutral
Formula: C16H12N7S+
SMILES:   S1c2n(N=C1c1ncccc1)c(nn2)Cn1c2c([nH+]c1)cccc2
InChI:   InChI=1/C16H11N7S/c1-2-7-13-11(5-1)18-10-22(13)9-14-19-20-16-23(14)21-15(24-16)12-6-3-4-8-17-12/h1-8,10H,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.387 g/mol  logS: -4.19938  SlogP: 2.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099828  Sterimol/B1: 2.27501  Sterimol/B2: 3.17363  Sterimol/B3: 5.33013
  Sterimol/B4: 7.42332  Sterimol/L: 15.0671 
 
 Surface and Volume Properties
  Accessible surface: 542.281  Positive charged surface: 319.058  Negative charged surface: 223.223  Volume: 297
  Hydrophobic surface: 391.275  Hydrophilic surface: 151.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs00652065
CHEMBRIDGE-ZINC01016501