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PUBCHEM-ZINC06557066

 MMsINC code: MMs03794945
Type: Neutral
Formula: C10H12N4S
SMILES:   S=C1NN=C(N1N)Cc1ccccc1C
InChI:   InChI=1/C10H12N4S/c1-7-4-2-3-5-8(7)6-9-12-13-10(15)14(9)11/h2-5H,6,11H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -3.68378  SlogP: 0.91479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19499  Sterimol/B1: 2.23752  Sterimol/B2: 2.9252  Sterimol/B3: 4.6685
  Sterimol/B4: 6.25514  Sterimol/L: 13.354 
 
 Surface and Volume Properties
  Accessible surface: 423.533  Positive charged surface: 226.174  Negative charged surface: 197.359  Volume: 206.875
  Hydrophobic surface: 237.098  Hydrophilic surface: 186.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.