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CHEMBRIDGE-ZINC02865785

 MMsINC code: MMs00729425
Type: Neutral
Formula: C21H17N6S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1nnc(n1-c1ccccc1)-c1ncccc1
InChI:   InChI=1/C21H16N6S/c1-2-8-15(9-3-1)27-20(18-12-6-7-13-22-18)25-26-21(27)28-14-19-23-16-10-4-5-11-17(16)24-19/h1-13H,14H2,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.475 g/mol  logS: -6.71574  SlogP: 4.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508365  Sterimol/B1: 2.53603  Sterimol/B2: 3.61236  Sterimol/B3: 4.33869
  Sterimol/B4: 8.42675  Sterimol/L: 19.6592 
 
 Surface and Volume Properties
  Accessible surface: 660.093  Positive charged surface: 393.589  Negative charged surface: 266.504  Volume: 362.75
  Hydrophobic surface: 510.689  Hydrophilic surface: 149.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00729426
CHEMBRIDGE-ZINC02865785