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NCID-ZINC04983067

 MMsINC code: MMs02423547
Type: Tautomer
Formula: C19H12Cl3N
SMILES:   Clc1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2N(CC#C)CC#C
InChI:   InChI=1/C19H12Cl3N/c1-3-7-23(8-4-2)19-15-9-12(20)5-6-14(15)18-16(19)10-13(21)11-17(18)22/h1-2,5-6,9-11,19H,7-8H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.671 g/mol  logS: -7.84528  SlogP: 5.38052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346794  Sterimol/B1: 2.16912  Sterimol/B2: 5.23397  Sterimol/B3: 7.98559
  Sterimol/B4: 8.65352  Sterimol/L: 11.5007 
 
 Surface and Volume Properties
  Accessible surface: 578.744  Positive charged surface: 166.466  Negative charged surface: 405.905  Volume: 322.75
  Hydrophobic surface: 540.275  Hydrophilic surface: 38.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02423546
NCID-ZINC04983067