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PUBCHEM-ZINC01625493

 MMsINC code: MMs02816663
Type: Neutral
Formula: C12H11N5S
SMILES:   s1c2nc(nc(N)c2nc1Nc1ccccc1)C
InChI:   InChI=1/C12H11N5S/c1-7-14-10(13)9-11(15-7)18-12(17-9)16-8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.321 g/mol  logS: -3.98384  SlogP: 2.72052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237041  Sterimol/B1: 2.30278  Sterimol/B2: 2.35873  Sterimol/B3: 3.14154
  Sterimol/B4: 6.37756  Sterimol/L: 14.8894 
 
 Surface and Volume Properties
  Accessible surface: 469.659  Positive charged surface: 286.768  Negative charged surface: 182.891  Volume: 230.5
  Hydrophobic surface: 297.538  Hydrophilic surface: 172.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.