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APOLLO-ZINC00110740

 MMsINC code: MMs00042849
Type: Neutral
Formula: C12H11NO
SMILES:   OC(c1ccccc1)c1ccncc1
InChI:   InChI=1/C12H11NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9,12,14H/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.226 g/mol  logS: -1.66566  SlogP: 2.2588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179668  Sterimol/B1: 2.25125  Sterimol/B2: 3.58622  Sterimol/B3: 3.73862
  Sterimol/B4: 4.90039  Sterimol/L: 11.2062 
 
 Surface and Volume Properties
  Accessible surface: 385.043  Positive charged surface: 235.966  Negative charged surface: 149.077  Volume: 189.375
  Hydrophobic surface: 330.344  Hydrophilic surface: 54.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.