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CHEMBLOCK-ZINC00064393

 MMsINC code: MMs00493095
Type: Neutral
Formula: C18H12N2O
SMILES:   o1c2cc(\N=C\c3ccncc3)ccc2c2c1cccc2
InChI:   InChI=1/C18H12N2O/c1-2-4-17-15(3-1)16-6-5-14(11-18(16)21-17)20-12-13-7-9-19-10-8-13/h1-12H/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.307 g/mol  logS: -5.34349  SlogP: 4.7316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160128  Sterimol/B1: 2.66488  Sterimol/B2: 2.84494  Sterimol/B3: 3.00753
  Sterimol/B4: 4.73834  Sterimol/L: 17.5033 
 
 Surface and Volume Properties
  Accessible surface: 523.122  Positive charged surface: 315.96  Negative charged surface: 196.305  Volume: 264.125
  Hydrophobic surface: 477.775  Hydrophilic surface: 45.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00493096
CHEMBLOCK-ZINC00064393