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IBS-ZINC00101062

MMsINC code: MMs01729943

Type: Tautomer
Formula: C16H12N2O
SMILES:   Oc1ccc2c(cccc2)c1\C=N/c1ncccc1
InChI:   InChI=1/C16H12N2O/c19-15-9-8-12-5-1-2-6-13(12)14(15)11-18-16-7-3-4-10-17-16/h1-11,19H/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.1273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.285 g/mol  logS: -3.87867  SlogP: 3.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345184  Sterimol/B1: 2.56219  Sterimol/B2: 2.89155  Sterimol/B3: 4.86251
  Sterimol/B4: 7.91538  Sterimol/L: 11.1701 
 
 Surface and Volume Properties
  Accessible surface: 438.814  Positive charged surface: 275.168  Negative charged surface: 158.802  Volume: 242.375
  Hydrophobic surface: 359.419  Hydrophilic surface: 79.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01729942
IBS-ZINC00101062