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MAYBRIDGE-ZINC00128127

 MMsINC code: MMs02136716
Type: Neutral
Formula: C13H11NO2
SMILES:   O1C(=O)/C(/N=C1C)=C\C=C\c1ccccc1
InChI:   InChI=1/C13H11NO2/c1-10-14-12(13(15)16-10)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3/b8-5+,12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -4.11574  SlogP: 2.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448367  Sterimol/B1: 2.09815  Sterimol/B2: 2.51188  Sterimol/B3: 2.54694
  Sterimol/B4: 6.44135  Sterimol/L: 14.4551 
 
 Surface and Volume Properties
  Accessible surface: 453.616  Positive charged surface: 236.242  Negative charged surface: 217.373  Volume: 211.5
  Hydrophobic surface: 360.291  Hydrophilic surface: 93.325
 
 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.