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NCID-ZINC01720003

 MMsINC code: MMs02345008
Type: Neutral
Formula: C12H11NO
SMILES:   o1nc2c(CCC2)c1-c1ccccc1
InChI:   InChI=1/C12H11NO/c1-2-5-9(6-3-1)12-10-7-4-8-11(10)13-14-12/h1-3,5-6H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.226 g/mol  logS: -3  SlogP: 2.83024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254818  Sterimol/B1: 2.63382  Sterimol/B2: 2.8336  Sterimol/B3: 3.41383
  Sterimol/B4: 4.93462  Sterimol/L: 12.1264 
 
 Surface and Volume Properties
  Accessible surface: 387.254  Positive charged surface: 238.599  Negative charged surface: 148.655  Volume: 185.375
  Hydrophobic surface: 357.839  Hydrophilic surface: 29.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.