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PUBCHEM-ZINC03605753

 MMsINC code: MMs03020239
Type: Neutral
Formula: C18H16N6O
SMILES:   O(c1ccc(cc1C)C)c1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C18H16N6O/c1-11-3-8-15(12(2)9-11)25-18-23-16(20)22-17(24-18)21-14-6-4-13(10-19)5-7-14/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)=8.87213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.367 g/mol  logS: -6.36465  SlogP: 3.47822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576681  Sterimol/B1: 2.74804  Sterimol/B2: 3.45012  Sterimol/B3: 4.2237
  Sterimol/B4: 5.43028  Sterimol/L: 19.4936 
 
 Surface and Volume Properties
  Accessible surface: 601.568  Positive charged surface: 366.032  Negative charged surface: 235.536  Volume: 318.25
  Hydrophobic surface: 389.963  Hydrophilic surface: 211.605
 
 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.