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PUBCHEM-ZINC05735806

 MMsINC code: MMs03365723
Type: Neutral
Formula: C7H8N4O3S
SMILES:   s1c([N+](=O)[O-])cnc1N1C(CNC1=O)C
InChI:   InChI=1/C7H8N4O3S/c1-4-2-8-6(12)10(4)7-9-3-5(15-7)11(13)14/h3-4H,2H2,1H3,(H,8,12)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.232 g/mol  logS: -2.37111  SlogP: 0.9694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469954  Sterimol/B1: 2.20498  Sterimol/B2: 2.48337  Sterimol/B3: 3.52582
  Sterimol/B4: 6.07503  Sterimol/L: 12.3443 
 
 Surface and Volume Properties
  Accessible surface: 392.216  Positive charged surface: 223.817  Negative charged surface: 168.4  Volume: 180.875
  Hydrophobic surface: 197.681  Hydrophilic surface: 194.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.