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PUBCHEM-ZINC05931280

 MMsINC code: MMs03449796
Type: Neutral
Formula: C18H16N6O
SMILES:   O(c1c(cccc1C)C)c1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C18H16N6O/c1-11-4-3-5-12(2)15(11)25-18-23-16(20)22-17(24-18)21-14-8-6-13(10-19)7-9-14/h3-9H,1-2H3,(H3,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.367 g/mol  logS: -6.0512  SlogP: 3.47822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924397  Sterimol/B1: 2.13058  Sterimol/B2: 2.23238  Sterimol/B3: 6.07495
  Sterimol/B4: 6.54977  Sterimol/L: 18.3583 
 
 Surface and Volume Properties
  Accessible surface: 598.673  Positive charged surface: 358.757  Negative charged surface: 239.916  Volume: 315.5
  Hydrophobic surface: 392.381  Hydrophilic surface: 206.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.