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KEYORGANICS-ZINC01402086

 MMsINC code: MMs02107171
Type: Neutral
Formula: C16H9Cl3N2O
SMILES:   Clc1ccc(Cl)cc1Oc1nc(ccn1)-c1ccc(Cl)cc1
InChI:   InChI=1/C16H9Cl3N2O/c17-11-3-1-10(2-4-11)14-7-8-20-16(21-14)22-15-9-12(18)5-6-13(15)19/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.62 g/mol  logS: -7.27024  SlogP: 5.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578379  Sterimol/B1: 2.87282  Sterimol/B2: 4.48399  Sterimol/B3: 4.75796
  Sterimol/B4: 5.88382  Sterimol/L: 17.4837 
 
 Surface and Volume Properties
  Accessible surface: 554.321  Positive charged surface: 212.661  Negative charged surface: 337.256  Volume: 290
  Hydrophobic surface: 532.881  Hydrophilic surface: 21.44
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.