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PUBCHEM-ZINC06714501

 MMsINC code: MMs03848172
Type: Neutral
Formula: C11H11N3OS
SMILES:   s1ccnc1NC(=O)c1ccccc1NC
InChI:   InChI=1/C11H11N3OS/c1-12-9-5-3-2-4-8(9)10(15)14-11-13-6-7-16-11/h2-7,12H,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=59.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -2.6227  SlogP: 2.4371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00641648  Sterimol/B1: 2.40665  Sterimol/B2: 2.4335  Sterimol/B3: 2.52707
  Sterimol/B4: 7.56659  Sterimol/L: 13.4182 
 
 Surface and Volume Properties
  Accessible surface: 432.313  Positive charged surface: 277.224  Negative charged surface: 155.09  Volume: 210.875
  Hydrophobic surface: 357.768  Hydrophilic surface: 74.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.