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CHEMBRIDGE-ZINC00028833

 MMsINC code: MMs00583360
Type: Neutral
Formula: C13H16N4OS
SMILES:   Sc1nnc(n1\N=C\c1occc1)C1CCCCC1
InChI:   InChI=1/C13H16N4OS/c19-13-16-15-12(10-5-2-1-3-6-10)17(13)14-9-11-7-4-8-18-11/h4,7-10H,1-3,5-6H2,(H,16,19)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -5.09527  SlogP: 3.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135312  Sterimol/B1: 2.12443  Sterimol/B2: 3.5502  Sterimol/B3: 3.83151
  Sterimol/B4: 8.33871  Sterimol/L: 13.2641 
 
 Surface and Volume Properties
  Accessible surface: 517.753  Positive charged surface: 288.418  Negative charged surface: 229.335  Volume: 259.875
  Hydrophobic surface: 389.795  Hydrophilic surface: 127.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.