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ASINEX-ZINC00172587

 MMsINC code: MMs00084145
Type: Tautomer
Formula: C14H13N7S
SMILES:   S(Cc1nc2c(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.373 g/mol  logS: -5.04065  SlogP: 2.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700691  Sterimol/B1: 2.21493  Sterimol/B2: 3.47369  Sterimol/B3: 4.78479
  Sterimol/B4: 6.34766  Sterimol/L: 17.8022 
 
 Surface and Volume Properties
  Accessible surface: 540.868  Positive charged surface: 368.653  Negative charged surface: 172.215  Volume: 275.75
  Hydrophobic surface: 292.749  Hydrophilic surface: 248.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00084144
ASINEX-ZINC00172587