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PUBCHEM-ZINC03452819

 MMsINC code: MMs03014280
Type: Neutral
Formula: C11H10N4S
SMILES:   S(C(C#N)C)c1nncn1-c1ccccc1
InChI:   InChI=1/C11H10N4S/c1-9(7-12)16-11-14-13-8-15(11)10-5-3-2-4-6-10/h2-6,8-9H,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -4.02897  SlogP: 2.27148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882282  Sterimol/B1: 2.47703  Sterimol/B2: 3.86463  Sterimol/B3: 4.3041
  Sterimol/B4: 5.22308  Sterimol/L: 12.5838 
 
 Surface and Volume Properties
  Accessible surface: 433.43  Positive charged surface: 225.38  Negative charged surface: 208.05  Volume: 215.75
  Hydrophobic surface: 276.675  Hydrophilic surface: 156.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.