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PUBCHEM-ZINC05303502

 MMsINC code: MMs03235696
Type: Neutral
Formula: C10H11N3S
SMILES:   S=C1N=NC(N1c1ccccc1)(C)C
InChI:   InChI=1/C10H11N3S/c1-10(2)12-11-9(14)13(10)8-6-4-3-5-7-8/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -3.90748  SlogP: 2.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15028  Sterimol/B1: 2.32798  Sterimol/B2: 3.38907  Sterimol/B3: 4.91679
  Sterimol/B4: 6.49951  Sterimol/L: 10.5594 
 
 Surface and Volume Properties
  Accessible surface: 385.878  Positive charged surface: 167.666  Negative charged surface: 218.212  Volume: 193.75
  Hydrophobic surface: 236.5  Hydrophilic surface: 149.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.