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PUBCHEM-ZINC06383503

 MMsINC code: MMs03698903
Type: Neutral
Formula: C12H12N5OS+
SMILES:   S(CN1N=Nc2c(cccc2)C1=O)c1[n+](cc[nH]1)C
InChI:   InChI=1/C12H11N5OS/c1-16-7-6-13-12(16)19-8-17-11(18)9-4-2-3-5-10(9)14-15-17/h2-7H,8H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.328 g/mol  logS: -3.35154  SlogP: 2.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122217  Sterimol/B1: 2.26383  Sterimol/B2: 3.78577  Sterimol/B3: 4.86498
  Sterimol/B4: 5.49048  Sterimol/L: 13.6915 
 
 Surface and Volume Properties
  Accessible surface: 475.18  Positive charged surface: 323.108  Negative charged surface: 152.072  Volume: 245.375
  Hydrophobic surface: 315.712  Hydrophilic surface: 159.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.