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KEYORGANICS-ZINC04023720

 MMsINC code: MMs02116407
Type: Neutral
Formula: C8H8N4S
SMILES:   S=C(Nc1c2c([nH]nc2)ccc1)N
InChI:   InChI=1/C8H8N4S/c9-8(13)11-6-2-1-3-7-5(6)4-10-12-7/h1-4H,(H,10,12)(H3,9,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -2.85197  SlogP: 1.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347927  Sterimol/B1: 2.21352  Sterimol/B2: 2.55629  Sterimol/B3: 3.9261
  Sterimol/B4: 6.37395  Sterimol/L: 11.157 
 
 Surface and Volume Properties
  Accessible surface: 366.444  Positive charged surface: 212.266  Negative charged surface: 148.615  Volume: 169
  Hydrophobic surface: 160.543  Hydrophilic surface: 205.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.