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CHEMBRIDGE-ZINC03877123

 MMsINC code: MMs00755438
Type: Tautomer
Formula: C16H13ClN2
SMILES:   Clc1ccc(cc1)\C=C\c1nc2c(n1C)cccc2
InChI:   InChI=1/C16H13ClN2/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-11H,1H3/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.747 g/mol  logS: -4.51198  SlogP: 4.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00325811  Sterimol/B1: 1.97045  Sterimol/B2: 2.10808  Sterimol/B3: 2.51271
  Sterimol/B4: 6.9498  Sterimol/L: 17.2855 
 
 Surface and Volume Properties
  Accessible surface: 504.781  Positive charged surface: 256.912  Negative charged surface: 247.869  Volume: 262.125
  Hydrophobic surface: 485.938  Hydrophilic surface: 18.843
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00755437
CHEMBRIDGE-ZINC03877123