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MAYBRIDGE-ZINC00100499

 MMsINC code: MMs02131692
Type: Neutral
Formula: C16H16N4O
SMILES:   o1c(nnc1Nc1cc(C)c(cc1)C)-c1ccccc1N
InChI:   InChI=1/C16H16N4O/c1-10-7-8-12(9-11(10)2)18-16-20-19-15(21-16)13-5-3-4-6-14(13)17/h3-9H,17H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -6.24269  SlogP: 3.67924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115101  Sterimol/B1: 2.19635  Sterimol/B2: 2.84934  Sterimol/B3: 2.98128
  Sterimol/B4: 5.35552  Sterimol/L: 17.1599 
 
 Surface and Volume Properties
  Accessible surface: 528.716  Positive charged surface: 319.002  Negative charged surface: 209.714  Volume: 273.875
  Hydrophobic surface: 400.822  Hydrophilic surface: 127.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.