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KEYORGANICS-ZINC01381807

MMsINC code: MMs02093900

Type: Neutral
Formula: C16H14N2O2
SMILES:   O=C1Nc2c(N(C(=O)c3ccccc3)C1C)cccc2
InChI:   InChI=1/C16H14N2O2/c1-11-15(19)17-13-9-5-6-10-14(13)18(11)16(20)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.92702  SlogP: 2.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13041  Sterimol/B1: 2.16053  Sterimol/B2: 2.84201  Sterimol/B3: 4.68347
  Sterimol/B4: 6.05467  Sterimol/L: 14.2366 
 
 Surface and Volume Properties
  Accessible surface: 474.62  Positive charged surface: 251.692  Negative charged surface: 222.928  Volume: 251.5
  Hydrophobic surface: 364.004  Hydrophilic surface: 110.616
 
 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.