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PUBCHEM-ZINC00563102

 MMsINC code: MMs02704249
Type: Neutral
Formula: C12H14N4S
SMILES:   s1c2CCCc2nc1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C12H14N4S/c1-7-6-8(2)14-11(13-7)16-12-15-9-4-3-5-10(9)17-12/h6H,3-5H2,1-2H3,(H,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.338 g/mol  logS: -3.33446  SlogP: 2.78218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188868  Sterimol/B1: 1.969  Sterimol/B2: 2.59029  Sterimol/B3: 2.89675
  Sterimol/B4: 6.63766  Sterimol/L: 15.066 
 
 Surface and Volume Properties
  Accessible surface: 469.483  Positive charged surface: 340.936  Negative charged surface: 128.547  Volume: 232.375
  Hydrophobic surface: 391.538  Hydrophilic surface: 77.945
 
 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.