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NCID-ZINC02022131

 MMsINC code: MMs02377599
Type: Neutral
Formula: C8H12N6S
SMILES:   s1nc2c(nc(nc2NCCCC)N)n1
InChI:   InChI=1/C8H12N6S/c1-2-3-4-10-6-5-7(14-15-13-5)12-8(9)11-6/h2-4H2,1H3,(H3,9,10,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.00411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.292 g/mol  logS: -3.03653  SlogP: 1.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221072  Sterimol/B1: 2.37502  Sterimol/B2: 2.37629  Sterimol/B3: 4.71008
  Sterimol/B4: 5.28881  Sterimol/L: 13.7589 
 
 Surface and Volume Properties
  Accessible surface: 433.957  Positive charged surface: 333.952  Negative charged surface: 100.005  Volume: 198.5
  Hydrophobic surface: 156.855  Hydrophilic surface: 277.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.