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CHEMBRIDGE-ZINC00360396

 MMsINC code: MMs00609818
Type: Tautomer
Formula: C20H16ClN3
SMILES:   Clc1ccc(cc1)CNc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H16ClN3/c21-16-9-5-14(6-10-16)13-22-17-11-7-15(8-12-17)20-23-18-3-1-2-4-19(18)24-20/h1-12,22H,13H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.822 g/mol  logS: -6.78889  SlogP: 5.7618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024107  Sterimol/B1: 3.23514  Sterimol/B2: 3.61794  Sterimol/B3: 3.61929
  Sterimol/B4: 4.69556  Sterimol/L: 21.2412 
 
 Surface and Volume Properties
  Accessible surface: 613.483  Positive charged surface: 310.727  Negative charged surface: 302.755  Volume: 321.25
  Hydrophobic surface: 558.103  Hydrophilic surface: 55.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00609817
CHEMBRIDGE-ZINC00360396