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PUBCHEM-ZINC01733444

 MMsINC code: MMs02819493
Type: Neutral
Formula: C9H9ClN6S
SMILES:   ClC=1NC(=S)C(Nc2nc(nc(N)c2)N)=CC=1
InChI:   InChI=1/C9H9ClN6S/c10-5-2-1-4(8(17)14-5)13-7-3-6(11)15-9(12)16-7/h1-3H,(H,14,17)(H5,11,12,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.732 g/mol  logS: -4.27057  SlogP: 1.0565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893458  Sterimol/B1: 2.25727  Sterimol/B2: 2.58518  Sterimol/B3: 5.55286
  Sterimol/B4: 5.84121  Sterimol/L: 14.119 
 
 Surface and Volume Properties
  Accessible surface: 451.876  Positive charged surface: 243.708  Negative charged surface: 208.168  Volume: 218
  Hydrophobic surface: 153.316  Hydrophilic surface: 298.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.