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PUBCHEM-ZINC05632348

 MMsINC code: MMs03329968
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(Nc1n(ncc1C#N)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C15H16N4O/c1-15(2,3)14(20)18-13-11(9-16)10-17-19(13)12-7-5-4-6-8-12/h4-8,10H,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.01574  SlogP: 2.72858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161759  Sterimol/B1: 2.27145  Sterimol/B2: 3.56008  Sterimol/B3: 4.7961
  Sterimol/B4: 7.3259  Sterimol/L: 11.7579 
 
 Surface and Volume Properties
  Accessible surface: 489.806  Positive charged surface: 286.817  Negative charged surface: 202.989  Volume: 268.625
  Hydrophobic surface: 338.051  Hydrophilic surface: 151.755
 
 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.