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NCID-ZINC05368796

 MMsINC code: MMs02455077
Type: Neutral
Formula: C8H13N5S
SMILES:   S=C(NC(n1nc(cc1C)C)=N)NC
InChI:   InChI=1/C8H13N5S/c1-5-4-6(2)13(12-5)7(9)11-8(14)10-3/h4H,1-3H3,(H3,9,10,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.293 g/mol  logS: -2.23449  SlogP: 0.37671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903997  Sterimol/B1: 1.54451  Sterimol/B2: 3.97149  Sterimol/B3: 4.54678
  Sterimol/B4: 5.50175  Sterimol/L: 13.7212 
 
 Surface and Volume Properties
  Accessible surface: 438.134  Positive charged surface: 293.671  Negative charged surface: 144.463  Volume: 201.5
  Hydrophobic surface: 281.834  Hydrophilic surface: 156.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.