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ASINEX-ZINC00204469

MMsINC code: MMs00091881

Type: Neutral
Formula: C7H5N4S+
SMILES:   s1nc2c(n1)ccc1[nH+]c[nH]c12
InChI:   InChI=1/C7H4N4S/c1-2-5-7(11-12-10-5)6-4(1)8-3-9-6/h1-3H,(H,8,9)/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -2.28994  SlogP: 0.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.53129e-08  Sterimol/B1: 2.18459  Sterimol/B2: 2.18541  Sterimol/B3: 2.50968
  Sterimol/B4: 6.00424  Sterimol/L: 10.3902 
 
 Surface and Volume Properties
  Accessible surface: 326.692  Positive charged surface: 242.721  Negative charged surface: 83.9711  Volume: 147.75
  Hydrophobic surface: 102.677  Hydrophilic surface: 224.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00091882
ASINEX-ZINC00204469