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PUBCHEM-ZINC05886189

 MMsINC code: MMs03429095
Type: Neutral
Formula: C15H13ClN6S
SMILES:   Cl\C(=C/c1ccccc1)\C=N\N1C(=NNC1=S)c1n[nH]c(c1)C
InChI:   InChI=1/C15H13ClN6S/c1-10-7-13(19-18-10)14-20-21-15(23)22(14)17-9-12(16)8-11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)(H,21,23)/b12-8+,17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.83 g/mol  logS: -5.30861  SlogP: 2.94442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155874  Sterimol/B1: 2.25085  Sterimol/B2: 3.70954  Sterimol/B3: 6.48061
  Sterimol/B4: 7.65667  Sterimol/L: 15.6498 
 
 Surface and Volume Properties
  Accessible surface: 582.628  Positive charged surface: 274.085  Negative charged surface: 308.544  Volume: 303.125
  Hydrophobic surface: 381.147  Hydrophilic surface: 201.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.