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CHEMBRIDGE-ZINC02892969

 MMsINC code: MMs00737094
Type: Neutral
Formula: C17H13NO2
SMILES:   O=C/1c2c(cccc2)C(=O)N\C\1=C/c1ccc(cc1)C
InChI:   InChI=1/C17H13NO2/c1-11-6-8-12(9-7-11)10-15-16(19)13-4-2-3-5-14(13)17(20)18-15/h2-10H,1H3,(H,18,20)/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.79795  SlogP: 2.96222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0253871  Sterimol/B1: 2.41641  Sterimol/B2: 3.12837  Sterimol/B3: 3.39092
  Sterimol/B4: 5.54165  Sterimol/L: 15.4591 
 
 Surface and Volume Properties
  Accessible surface: 489.924  Positive charged surface: 258.015  Negative charged surface: 231.909  Volume: 255.625
  Hydrophobic surface: 398.684  Hydrophilic surface: 91.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.