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NCID-ZINC01557460

 MMsINC code: MMs02220639
Type: Neutral
Formula: C16H13NO
SMILES:   o1nc(-c2ccccc2)c(C)c1-c1ccccc1
InChI:   InChI=1/C16H13NO/c1-12-15(13-8-4-2-5-9-13)17-18-16(12)14-10-6-3-7-11-14/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.286 g/mol  logS: -4.98206  SlogP: 4.31702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245203  Sterimol/B1: 2.1565  Sterimol/B2: 2.42672  Sterimol/B3: 3.67386
  Sterimol/B4: 5.25655  Sterimol/L: 15.4552 
 
 Surface and Volume Properties
  Accessible surface: 458.582  Positive charged surface: 242.348  Negative charged surface: 216.234  Volume: 237.5
  Hydrophobic surface: 430.094  Hydrophilic surface: 28.488
 
 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.