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CHEMBRIDGE-ZINC02873701

 MMsINC code: MMs00731016
Type: Neutral
Formula: C23H15N3O4
SMILES:   O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)cc(cc2[N+](=O)[O-])Cc1cccc
c1
InChI:   InChI=1/C23H15N3O4/c27-23-17(22-24-18-8-4-5-9-19(18)25-22)13-16-11-15(10-14-6-2-1-3-7-14)12-20(26(28)29)21(16)30-23/h1-9,11-13H,10H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.39 g/mol  logS: -7.70662  SlogP: 4.52147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540256  Sterimol/B1: 2.32968  Sterimol/B2: 3.0794  Sterimol/B3: 5.57492
  Sterimol/B4: 8.79514  Sterimol/L: 18.5336 
 
 Surface and Volume Properties
  Accessible surface: 640.72  Positive charged surface: 321.455  Negative charged surface: 319.265  Volume: 356.5
  Hydrophobic surface: 487.748  Hydrophilic surface: 152.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.