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NCID-ZINC04887513

 MMsINC code: MMs02412849
Type: Neutral
Formula: C13H19N7O2S
SMILES:   S(CCNC(=O)N(N=O)C)c1ncnc2n(cnc12)CCCC
InChI:   InChI=1/C13H19N7O2S/c1-3-4-6-20-9-17-10-11(20)15-8-16-12(10)23-7-5-14-13(21)19(2)18-22/h8-9H,3-7H2,1-2H3,(H,14,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.408 g/mol  logS: -4.18995  SlogP: 2.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022788  Sterimol/B1: 2.32836  Sterimol/B2: 3.10306  Sterimol/B3: 4.47389
  Sterimol/B4: 5.81175  Sterimol/L: 20.9229 
 
 Surface and Volume Properties
  Accessible surface: 613.99  Positive charged surface: 435.866  Negative charged surface: 178.124  Volume: 306
  Hydrophobic surface: 431.272  Hydrophilic surface: 182.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.