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NCID-ZINC04430624

 MMsINC code: MMs02388313
Type: Neutral
Formula: C10H7N8S+
SMILES:   S(c1ncnc2[nH]cnc12)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C10H6N8S/c1-11-5-7(13-1)15-3-17-9(5)19-10-6-8(14-2-12-6)16-4-18-10/h1-4H,(H,11,13,15,17)(H,12,14,16,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.288 g/mol  logS: -5.00239  SlogP: 0.5895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665493  Sterimol/B1: 2.27225  Sterimol/B2: 3.39495  Sterimol/B3: 4.55425
  Sterimol/B4: 6.22662  Sterimol/L: 11.8624 
 
 Surface and Volume Properties
  Accessible surface: 442.398  Positive charged surface: 325.522  Negative charged surface: 116.876  Volume: 220
  Hydrophobic surface: 140.783  Hydrophilic surface: 301.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  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


MMs02388314
NCID-ZINC04430624