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NANOSIN-ZINC00190718

 MMsINC code: MMs02190456
Type: Neutral
Formula: C19H15NO2
SMILES:   O1C(=N\C(=C/C=C/c2ccccc2)\C1=O)c1cc(ccc1)C
InChI:   InChI=1/C19H15NO2/c1-14-7-5-11-16(13-14)18-20-17(19(21)22-18)12-6-10-15-8-3-2-4-9-15/h2-13H,1H3/b10-6+,17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -6.3502  SlogP: 3.89572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00164439  Sterimol/B1: 2.10438  Sterimol/B2: 2.51223  Sterimol/B3: 2.55758
  Sterimol/B4: 6.03826  Sterimol/L: 18.8765 
 
 Surface and Volume Properties
  Accessible surface: 566.098  Positive charged surface: 295.319  Negative charged surface: 270.779  Volume: 289.625
  Hydrophobic surface: 491.307  Hydrophilic surface: 74.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.