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MAYBRIDGE-ZINC00094692

 MMsINC code: MMs02130841
Type: Neutral
Formula: C7H9N5S
SMILES:   S(C)C=1N=C(n2nc(cc2N=1)C)N
InChI:   InChI=1/C7H9N5S/c1-4-3-5-9-7(13-2)10-6(8)12(5)11-4/h3H,1-2H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -2.47715  SlogP: 0.71842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195281  Sterimol/B1: 2.37556  Sterimol/B2: 2.51213  Sterimol/B3: 2.59289
  Sterimol/B4: 6.6122  Sterimol/L: 12.345 
 
 Surface and Volume Properties
  Accessible surface: 390.043  Positive charged surface: 222.957  Negative charged surface: 167.086  Volume: 173.25
  Hydrophobic surface: 226.189  Hydrophilic surface: 163.854
 
 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.