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PUBCHEM-ZINC05997937

MMsINC code: MMs03481968

Type: Neutral
Formula: C15H9ClN2O3
SMILES:   Clc1ccccc1/C(=C\c1cc(O)ccc1[N+](=O)[O-])/C#N
InChI:   InChI=1/C15H9ClN2O3/c16-14-4-2-1-3-13(14)11(9-17)7-10-8-12(19)5-6-15(10)18(20)21/h1-8,19H/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.5969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.701 g/mol  logS: -5.18169  SlogP: 4.01798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877618  Sterimol/B1: 2.31459  Sterimol/B2: 3.50325  Sterimol/B3: 5.52982
  Sterimol/B4: 6.19852  Sterimol/L: 14.3287 
 
 Surface and Volume Properties
  Accessible surface: 489.154  Positive charged surface: 202.211  Negative charged surface: 286.943  Volume: 258.125
  Hydrophobic surface: 321.69  Hydrophilic surface: 167.464
 
 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.