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PUBCHEM-ZINC05764136

MMsINC code: MMs03377564

Type: Neutral
Formula: C15H11NO3
SMILES:   OC(=O)Cc1ccccc1-c1ccccc1N=C=O
InChI:   InChI=1/C15H11NO3/c17-10-16-14-8-4-3-7-13(14)12-6-2-1-5-11(12)9-15(18)19/h1-8H,9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -3.77244  SlogP: 2.94797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.371587  Sterimol/B1: 3.63223  Sterimol/B2: 4.37933  Sterimol/B3: 5.25543
  Sterimol/B4: 5.94976  Sterimol/L: 12.0973 
 
 Surface and Volume Properties
  Accessible surface: 457.063  Positive charged surface: 249.091  Negative charged surface: 206.874  Volume: 237.625
  Hydrophobic surface: 295.124  Hydrophilic surface: 161.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03377565
PUBCHEM-ZINC05764136