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CHEMBRIDGE-ZINC00127496

 MMsINC code: MMs00589978
Type: Tautomer
Formula: C13H13N3S
SMILES:   s1cc(nc1C)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C13H13N3S/c1-9-14-12-5-3-4-6-13(12)16(9)7-11-8-17-10(2)15-11/h3-6,8H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.334 g/mol  logS: -2.47362  SlogP: 3.42434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219115  Sterimol/B1: 2.49996  Sterimol/B2: 3.13088  Sterimol/B3: 4.72984
  Sterimol/B4: 7.43424  Sterimol/L: 12.6034 
 
 Surface and Volume Properties
  Accessible surface: 459.87  Positive charged surface: 254.138  Negative charged surface: 205.733  Volume: 234.25
  Hydrophobic surface: 422.221  Hydrophilic surface: 37.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00589977
CHEMBRIDGE-ZINC00127496