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CHEMBRIDGE-ZINC02026240

 MMsINC code: MMs00700591
Type: Neutral
Formula: C14H11NO2
SMILES:   O=C(C(=O)c1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C14H11NO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -3.50992  SlogP: 2.3344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107646  Sterimol/B1: 2.19649  Sterimol/B2: 3.40074  Sterimol/B3: 3.99714
  Sterimol/B4: 4.9925  Sterimol/L: 13.6719 
 
 Surface and Volume Properties
  Accessible surface: 440.003  Positive charged surface: 232.815  Negative charged surface: 207.188  Volume: 219.75
  Hydrophobic surface: 315.757  Hydrophilic surface: 124.246
 
 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.