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ASINEX-ZINC00453736

 MMsINC code: MMs00135416
Type: Neutral
Formula: C18H13N5OS
SMILES:   s1ccnc1NC(=O)c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C18H13N5OS/c24-17(21-18-20-9-10-25-18)15-12-23(14-6-2-1-3-7-14)22-16(15)13-5-4-8-19-11-13/h1-12H,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.402 g/mol  logS: -4.11719  SlogP: 3.6431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117438  Sterimol/B1: 2.6704  Sterimol/B2: 2.85154  Sterimol/B3: 4.60381
  Sterimol/B4: 8.71826  Sterimol/L: 16.7005 
 
 Surface and Volume Properties
  Accessible surface: 584.66  Positive charged surface: 327.079  Negative charged surface: 257.581  Volume: 313.625
  Hydrophobic surface: 481.537  Hydrophilic surface: 103.123
 
 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.