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PUBCHEM-ZINC00452493

MMsINC code: MMs02686609

Type: Neutral
Formula: C13H7Cl3N2O3
SMILES:   Clc1c(cccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChI:   InChI=1/C13H7Cl3N2O3/c14-9-5-4-7(18(20)21)6-11(9)17-13(19)8-2-1-3-10(15)12(8)16/h1-6H,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.569 g/mol  logS: -6.34797  SlogP: 4.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172843  Sterimol/B1: 2.17192  Sterimol/B2: 3.29573  Sterimol/B3: 4.14224
  Sterimol/B4: 5.97242  Sterimol/L: 14.6698 
 
 Surface and Volume Properties
  Accessible surface: 502.925  Positive charged surface: 147.974  Negative charged surface: 354.951  Volume: 261.5
  Hydrophobic surface: 396.216  Hydrophilic surface: 106.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.