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PUBCHEM-ZINC06062547

 MMsINC code: MMs03518792
Type: Neutral
Formula: C9H8N4OS
SMILES:   S=C(N=Nc1[nH]c2c(cccc2)c1O)N
InChI:   InChI=1/C9H8N4OS/c10-9(15)13-12-8-7(14)5-3-1-2-4-6(5)11-8/h1-4,11,14H,(H2,10,15)/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.256 g/mol  logS: -3.08094  SlogP: 2.2008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00248984  Sterimol/B1: 2.25016  Sterimol/B2: 2.41584  Sterimol/B3: 4.26601
  Sterimol/B4: 4.47241  Sterimol/L: 13.7736 
 
 Surface and Volume Properties
  Accessible surface: 427.207  Positive charged surface: 210.811  Negative charged surface: 210.552  Volume: 191
  Hydrophobic surface: 204.24  Hydrophilic surface: 222.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.