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NCID-ZINC04726655

 MMsINC code: MMs02398579
Type: Neutral
Formula: C7H10N4O2S
SMILES:   S(C)C1=NC(NC)=C(N=O)C(=O)N1C
InChI:   InChI=1/C7H10N4O2S/c1-8-5-4(10-13)6(12)11(2)7(9-5)14-3/h8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.249 g/mol  logS: -2.22312  SlogP: 0.3323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385972  Sterimol/B1: 2.42557  Sterimol/B2: 2.44783  Sterimol/B3: 5.24207
  Sterimol/B4: 6.09107  Sterimol/L: 11.0064 
 
 Surface and Volume Properties
  Accessible surface: 386.524  Positive charged surface: 251.308  Negative charged surface: 135.216  Volume: 185.25
  Hydrophobic surface: 266.509  Hydrophilic surface: 120.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.