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ASINEX-ZINC00053232

 MMsINC code: MMs00065767
Type: Neutral
Formula: C13H12N4S
SMILES:   s1c2c(nc1Nc1nc(cc(n1)C)C)cccc2
InChI:   InChI=1/C13H12N4S/c1-8-7-9(2)15-12(14-8)17-13-16-10-5-3-4-6-11(10)18-13/h3-7H,1-2H3,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -4.42343  SlogP: 3.44674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00718204  Sterimol/B1: 1.969  Sterimol/B2: 2.51207  Sterimol/B3: 2.51303
  Sterimol/B4: 6.67255  Sterimol/L: 15.3794 
 
 Surface and Volume Properties
  Accessible surface: 476.634  Positive charged surface: 292.138  Negative charged surface: 184.496  Volume: 241.375
  Hydrophobic surface: 391.382  Hydrophilic surface: 85.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.