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ALFAAESAR-ZINC00164875

MMsINC code: MMs00020569

Type: Neutral
Formula: C7H2Cl3NO
SMILES:   Clc1cc(Cl)cc(Cl)c1N=C=O
InChI:   InChI=1/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.458 g/mol  logS: -3.51806  SlogP: 3.6141  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.04525e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09898  Sterimol/B3: 2.55873
  Sterimol/B4: 6.5522  Sterimol/L: 11.1006 
 
 Surface and Volume Properties
  Accessible surface: 347.904  Positive charged surface: 94.6257  Negative charged surface: 253.279  Volume: 159.875
  Hydrophobic surface: 273.93  Hydrophilic surface: 73.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.