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NCID-ZINC04430601

 MMsINC code: MMs02388290
Type: Neutral
Formula: C11H15N5S
SMILES:   S(C1CCCCC1)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C11H15N5S/c12-11-15-9-8(13-6-14-9)10(16-11)17-7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -4.59836  SlogP: 2.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583205  Sterimol/B1: 2.23889  Sterimol/B2: 2.95436  Sterimol/B3: 3.36876
  Sterimol/B4: 6.83268  Sterimol/L: 13.4295 
 
 Surface and Volume Properties
  Accessible surface: 448.888  Positive charged surface: 343.255  Negative charged surface: 105.633  Volume: 227.875
  Hydrophobic surface: 273.533  Hydrophilic surface: 175.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.