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KEYORGANICS-ZINC03884114

MMsINC code: MMs02114264

Type: Neutral
Formula: C16H9NO2
SMILES:   O=C1c2c(ccc(c2)CC#N)C(=O)c2c1cccc2
InChI:   InChI=1/C16H9NO2/c17-8-7-10-5-6-13-14(9-10)16(19)12-4-2-1-3-11(12)15(13)18/h1-6,9H,7H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.253 g/mol  logS: -4.2974  SlogP: 2.52805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241802  Sterimol/B1: 2.50595  Sterimol/B2: 3.87796  Sterimol/B3: 4.20558
  Sterimol/B4: 4.5454  Sterimol/L: 14.2293 
 
 Surface and Volume Properties
  Accessible surface: 448.372  Positive charged surface: 231.413  Negative charged surface: 216.959  Volume: 233.375
  Hydrophobic surface: 301.465  Hydrophilic surface: 146.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.