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ASINEX-ZINC00172587

 MMsINC code: MMs00084144
Type: Neutral
Formula: C14H14N7S+
SMILES:   S(Cc1[nH+]c2c(n1C)cccc2)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C14H13N7S/c1-21-9-5-3-2-4-8(9)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H3,15,16,17,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.381 g/mol  logS: -5.01626  SlogP: 2.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696426  Sterimol/B1: 2.03963  Sterimol/B2: 3.7702  Sterimol/B3: 4.63157
  Sterimol/B4: 6.53043  Sterimol/L: 17.7771 
 
 Surface and Volume Properties
  Accessible surface: 550.322  Positive charged surface: 393.751  Negative charged surface: 156.571  Volume: 280.5
  Hydrophobic surface: 258.081  Hydrophilic surface: 292.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00084145
ASINEX-ZINC00172587