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NCID-ZINC01576933

 MMsINC code: MMs02235352
Type: Neutral
Formula: C7H8N4S
SMILES:   S=C1NC(=Nc2n(ncc12)C)C
InChI:   InChI=1/C7H8N4S/c1-4-9-6-5(7(12)10-4)3-8-11(6)2/h3H,1-2H3,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.235 g/mol  logS: -2.0934  SlogP: 1.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304883  Sterimol/B1: 2.39623  Sterimol/B2: 2.51201  Sterimol/B3: 2.51379
  Sterimol/B4: 7.23812  Sterimol/L: 10.2276 
 
 Surface and Volume Properties
  Accessible surface: 364.637  Positive charged surface: 228.196  Negative charged surface: 136.441  Volume: 162.625
  Hydrophobic surface: 232.224  Hydrophilic surface: 132.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.