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ENAMINE-ZINC03525336

 MMsINC code: MMs01491334
Type: Neutral
Formula: C15H13ClN2
SMILES:   Clc1ccccc1N\N=C\C=C\c1ccccc1
InChI:   InChI=1/C15H13ClN2/c16-14-10-4-5-11-15(14)18-17-12-6-9-13-7-2-1-3-8-13/h1-12,18H/b9-6+,17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.736 g/mol  logS: -4.24702  SlogP: 4.4511  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.91408e-07  Sterimol/B1: 2.09918  Sterimol/B2: 2.10118  Sterimol/B3: 3.36055
  Sterimol/B4: 5.75298  Sterimol/L: 16.9125 
 
 Surface and Volume Properties
  Accessible surface: 517.977  Positive charged surface: 250.493  Negative charged surface: 267.484  Volume: 254.875
  Hydrophobic surface: 481.926  Hydrophilic surface: 36.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.