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OTAVA-ZINC04170571

 MMsINC code: MMs02583111
Type: Tautomer
Formula: C10H11N3S
SMILES:   S1C(Cc2ccccc2)C(NC1=N)=N
InChI:   InChI=1/C10H11N3S/c11-9-8(14-10(12)13-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,11,12,13)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -3.57799  SlogP: 1.84611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596766  Sterimol/B1: 2.75953  Sterimol/B2: 3.1854  Sterimol/B3: 3.21139
  Sterimol/B4: 5.4207  Sterimol/L: 12.1495 
 
 Surface and Volume Properties
  Accessible surface: 397.936  Positive charged surface: 223.381  Negative charged surface: 174.555  Volume: 194.875
  Hydrophobic surface: 215.355  Hydrophilic surface: 182.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02583110
OTAVA-ZINC04170571