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MAYBRIDGE-ZINC00157744

 MMsINC code: MMs02143404
Type: Neutral
Formula: C18H13N3O
SMILES:   o1c(nnc1Nc1ccccc1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H13N3O/c1-2-9-14(10-3-1)19-18-21-20-17(22-18)16-12-6-8-13-7-4-5-11-15(13)16/h1-12H,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.322 g/mol  logS: -7.45185  SlogP: 4.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00951496  Sterimol/B1: 2.64097  Sterimol/B2: 2.67363  Sterimol/B3: 3.9208
  Sterimol/B4: 6.05391  Sterimol/L: 16.5341 
 
 Surface and Volume Properties
  Accessible surface: 529.287  Positive charged surface: 278.785  Negative charged surface: 239.453  Volume: 276
  Hydrophobic surface: 450.103  Hydrophilic surface: 79.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.