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PUBCHEM-ZINC00047573

 MMsINC code: MMs02629979
Type: Neutral
Formula: C9H12N4S
SMILES:   S=C(N\N=C(/C)\c1ccc(N)cc1)N
InChI:   InChI=1/C9H12N4S/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3,(H3,11,13,14)/b12-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.289 g/mol  logS: -2.598  SlogP: 0.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051683  Sterimol/B1: 2.00011  Sterimol/B2: 2.41007  Sterimol/B3: 3.55728
  Sterimol/B4: 8.30983  Sterimol/L: 12.5044 
 
 Surface and Volume Properties
  Accessible surface: 418.861  Positive charged surface: 240.682  Negative charged surface: 178.179  Volume: 197.25
  Hydrophobic surface: 198.866  Hydrophilic surface: 219.995
 
 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.