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PUBCHEM-ZINC06266026

 MMsINC code: MMs03647374
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1c(/C(=N\O)/C)c(nc1Nc1ccccc1)C
InChI:   InChI=1/C12H13N3OS/c1-8-11(9(2)15-16)17-12(13-8)14-10-6-4-3-5-7-10/h3-7,16H,1-2H3,(H,13,14)/b15-9+

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Potential Energy
Epot(MMFF94)=68.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.07037  SlogP: 3.39332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235575  Sterimol/B1: 2.16157  Sterimol/B2: 2.55418  Sterimol/B3: 3.13917
  Sterimol/B4: 6.10744  Sterimol/L: 14.7019 
 
 Surface and Volume Properties
  Accessible surface: 466.457  Positive charged surface: 271.995  Negative charged surface: 194.461  Volume: 231.75
  Hydrophobic surface: 366.838  Hydrophilic surface: 99.619
 
 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.