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ACROSORGANICS-ZINC00394850

 MMsINC code: MMs00007443
Type: Neutral
Formula: C12H10ClN
SMILES:   Clc1ccc(cc1)Cc1ncccc1
InChI:   InChI=1/C12H10ClN/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h1-8H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.672 g/mol  logS: -2.81688  SlogP: 3.32577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148186  Sterimol/B1: 3.05089  Sterimol/B2: 3.13893  Sterimol/B3: 4.33943
  Sterimol/B4: 4.68504  Sterimol/L: 12.7248 
 
 Surface and Volume Properties
  Accessible surface: 412.903  Positive charged surface: 224.554  Negative charged surface: 188.349  Volume: 198.25
  Hydrophobic surface: 409.896  Hydrophilic surface: 3.007
 
 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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Ions/Tautomers related molecules: no related molecules available.