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ASINEX-ZINC04130565

 MMsINC code: MMs00307808
Type: Neutral
Formula: C11H10N4OS
SMILES:   S(CC#N)c1nnc(n1C)-c1ccc(O)cc1
InChI:   InChI=1/C11H10N4OS/c1-15-10(8-2-4-9(16)5-3-8)13-14-11(15)17-7-6-12/h2-5,16H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.294 g/mol  logS: -4.20161  SlogP: 2.16258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147783  Sterimol/B1: 1.969  Sterimol/B2: 2.11987  Sterimol/B3: 2.88078
  Sterimol/B4: 5.90444  Sterimol/L: 16.5928 
 
 Surface and Volume Properties
  Accessible surface: 452.133  Positive charged surface: 258.459  Negative charged surface: 193.674  Volume: 222.75
  Hydrophobic surface: 237.432  Hydrophilic surface: 214.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.