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ACROSORGANICS-ZINC00157143

 MMsINC code: MMs00005573
Type: Neutral
Formula: C16H9NO2
SMILES:   O=[N+]([O-])c1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.253 g/mol  logS: -7.26025  SlogP: 4.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00426894  Sterimol/B1: 2.42766  Sterimol/B2: 2.47603  Sterimol/B3: 4.0869
  Sterimol/B4: 6.12103  Sterimol/L: 12.7788 
 
 Surface and Volume Properties
  Accessible surface: 421.439  Positive charged surface: 160.549  Negative charged surface: 225.654  Volume: 226.5
  Hydrophobic surface: 347.823  Hydrophilic surface: 73.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.