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PUBCHEM-ZINC05771313

 MMsINC code: MMs03381797
Type: Neutral
Formula: C16H18N6OS
SMILES:   s1ccnc1NC(=O)CN1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C16H18N6OS/c23-15(18-16-17-7-10-24-16)11-21-8-5-12(6-9-21)22-14-4-2-1-3-13(14)19-20-22/h1-4,7,10,12H,5-6,8-9,11H2,(H,17,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.427 g/mol  logS: -2.96874  SlogP: 2.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474648  Sterimol/B1: 3.1758  Sterimol/B2: 3.86524  Sterimol/B3: 4.33164
  Sterimol/B4: 4.86872  Sterimol/L: 19.6581 
 
 Surface and Volume Properties
  Accessible surface: 587.88  Positive charged surface: 367.296  Negative charged surface: 220.583  Volume: 311.875
  Hydrophobic surface: 463.173  Hydrophilic surface: 124.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03381798
PUBCHEM-ZINC05771313