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CHEMBRIDGE-ZINC03876505

 MMsINC code: MMs00755281
Type: Tautomer
Formula: C20H16N2
SMILES:   [nH]1c2c(nc1C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C20H16N2/c1-3-9-15(10-4-1)19(16-11-5-2-6-12-16)20-21-17-13-7-8-14-18(17)22-20/h1-14,19H,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.362 g/mol  logS: -5.08179  SlogP: 4.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221958  Sterimol/B1: 2.3478  Sterimol/B2: 3.21057  Sterimol/B3: 4.74764
  Sterimol/B4: 9.34837  Sterimol/L: 12.7304 
 
 Surface and Volume Properties
  Accessible surface: 528.948  Positive charged surface: 285.285  Negative charged surface: 243.664  Volume: 288.5
  Hydrophobic surface: 499.436  Hydrophilic surface: 29.512
 
 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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Parent related molecule:


MMs00755280
CHEMBRIDGE-ZINC03876505