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PUBCHEM-ZINC06320525

 MMsINC code: MMs03671863
Type: Neutral
Formula: C7H9N5O3S
SMILES:   S=C(N=NC=1C(=O)N(C)C(=O)N(C)C=1O)N
InChI:   InChI=1/C7H9N5O3S/c1-11-4(13)3(9-10-6(8)16)5(14)12(2)7(11)15/h13H,1-2H3,(H2,8,16)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.247 g/mol  logS: -1.65724  SlogP: -0.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159922  Sterimol/B1: 2.51268  Sterimol/B2: 2.52048  Sterimol/B3: 2.74536
  Sterimol/B4: 6.64797  Sterimol/L: 12.587 
 
 Surface and Volume Properties
  Accessible surface: 421.029  Positive charged surface: 282.658  Negative charged surface: 138.371  Volume: 196.125
  Hydrophobic surface: 176.187  Hydrophilic surface: 244.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.