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PUBCHEM-ZINC05908953

 MMsINC code: MMs03440186
Type: Neutral
Formula: C11H12N4OS
SMILES:   S=C(N=Nc1c2cc(ccc2[nH]c1O)CC)N
InChI:   InChI=1/C11H12N4OS/c1-2-6-3-4-8-7(5-6)9(10(16)13-8)14-15-11(12)17/h3-5,13,16H,2H2,1H3,(H2,12,17)/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.31 g/mol  logS: -4.07008  SlogP: 2.76317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304573  Sterimol/B1: 2.0462  Sterimol/B2: 3.43933  Sterimol/B3: 3.78524
  Sterimol/B4: 6.54486  Sterimol/L: 13.6771 
 
 Surface and Volume Properties
  Accessible surface: 472.494  Positive charged surface: 262.197  Negative charged surface: 204.835  Volume: 225.75
  Hydrophobic surface: 230.518  Hydrophilic surface: 241.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.