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NCID-ZINC00344377

 MMsINC code: MMs02214349
Type: Neutral
Formula: C12H11NO
SMILES:   OC(c1ccccc1)c1cccnc1
InChI:   InChI=1/C12H11NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9,12,14H/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0134 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: 0.177866  Sterimol/B1: 2.41467  Sterimol/B2: 3.57141  Sterimol/B3: 3.95559
  Sterimol/B4: 4.80632  Sterimol/L: 11.6294 
 
 Surface and Volume Properties
  Accessible surface: 386.953  Positive charged surface: 229.085  Negative charged surface: 157.868  Volume: 188.75
  Hydrophobic surface: 332.945  Hydrophilic surface: 54.008
 
 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.