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KEYORGANICS-ZINC04002488

 MMsINC code: MMs02115111
Type: Tautomer
Formula: C11H8N4S
SMILES:   s1nnc(c1)-c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C11H8N4S/c1-3-10(15-6-5-12-8-15)4-2-9(1)11-7-16-14-13-11/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.279 g/mol  logS: -2.79642  SlogP: 2.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.46145e-07  Sterimol/B1: 2.18289  Sterimol/B2: 2.18711  Sterimol/B3: 2.42395
  Sterimol/B4: 4.85991  Sterimol/L: 14.6839 
 
 Surface and Volume Properties
  Accessible surface: 407.476  Positive charged surface: 236.475  Negative charged surface: 171.001  Volume: 208
  Hydrophobic surface: 326.711  Hydrophilic surface: 80.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02115110
KEYORGANICS-ZINC04002488