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PUBCHEM-ZINC05921647

 MMsINC code: MMs03444107
Type: Neutral
Formula: C13H13N5S
SMILES:   s1c2c(nc1N\N=C\c1cn(nc1C)C)cccc2
InChI:   InChI=1/C13H13N5S/c1-9-10(8-18(2)17-9)7-14-16-13-15-11-5-3-4-6-12(11)19-13/h3-8H,1-2H3,(H,15,16)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.348 g/mol  logS: -2.9372  SlogP: 3.14342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00490943  Sterimol/B1: 2.40769  Sterimol/B2: 2.51111  Sterimol/B3: 2.51194
  Sterimol/B4: 5.73244  Sterimol/L: 17.4709 
 
 Surface and Volume Properties
  Accessible surface: 510.414  Positive charged surface: 327.478  Negative charged surface: 182.936  Volume: 256
  Hydrophobic surface: 390.032  Hydrophilic surface: 120.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.