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PUBCHEM-ZINC05816832

 MMsINC code: MMs03395926
Type: Neutral
Formula: C15H16N4S
SMILES:   S=C(Nc1ccccc1)N\N=C(/C)\c1cc(N)ccc1
InChI:   InChI=1/C15H16N4S/c1-11(12-6-5-7-13(16)10-12)18-19-15(20)17-14-8-3-2-4-9-14/h2-10H,16H2,1H3,(H2,17,19,20)/b18-11-

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Potential Energy
Epot(MMFF94)=116.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.387 g/mol  logS: -4.49744  SlogP: 2.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550129  Sterimol/B1: 2.11096  Sterimol/B2: 3.23461  Sterimol/B3: 3.78988
  Sterimol/B4: 7.40662  Sterimol/L: 16.6209 
 
 Surface and Volume Properties
  Accessible surface: 542.819  Positive charged surface: 307.865  Negative charged surface: 234.954  Volume: 276.125
  Hydrophobic surface: 388.903  Hydrophilic surface: 153.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.