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ENAMINE-ZINC02637469

 MMsINC code: MMs01266636
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1cc(nc1NC(=O)c1nccnc1)-c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H16N4OS/c1-10-6-11(2)15(12(3)7-10)14-9-23-17(20-14)21-16(22)13-8-18-4-5-19-13/h4-9H,1-3H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.27982  SlogP: 3.77766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421465  Sterimol/B1: 2.56749  Sterimol/B2: 3.325  Sterimol/B3: 4.34879
  Sterimol/B4: 5.79405  Sterimol/L: 18.277 
 
 Surface and Volume Properties
  Accessible surface: 569.379  Positive charged surface: 367.593  Negative charged surface: 201.786  Volume: 303.75
  Hydrophobic surface: 473.008  Hydrophilic surface: 96.371
 
 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.