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KEYORGANICS-ZINC01389760

 MMsINC code: MMs02098773
Type: Tautomer
Formula: C13H7Cl3N2
SMILES:   Clc1n2C=C(Cl)C=Cc2nc1-c1ccc(Cl)cc1
InChI:   InChI=1/C13H7Cl3N2/c14-9-3-1-8(2-4-9)12-13(16)18-7-10(15)5-6-11(18)17-12/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.572 g/mol  logS: -5.62157  SlogP: 5.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172355  Sterimol/B1: 2.33016  Sterimol/B2: 2.80838  Sterimol/B3: 2.93081
  Sterimol/B4: 5.83291  Sterimol/L: 16.0444 
 
 Surface and Volume Properties
  Accessible surface: 473.49  Positive charged surface: 148.984  Negative charged surface: 324.506  Volume: 241.875
  Hydrophobic surface: 461.486  Hydrophilic surface: 12.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02098772
KEYORGANICS-ZINC01389760