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APOLLO-ZINC00153930

 MMsINC code: MMs00044155
Type: Neutral
Formula: C8H8ClN
SMILES:   Clc1cc2CCNc2cc1
InChI:   InChI=1/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.612 g/mol  logS: -2.0995  SlogP: 2.30797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416127  Sterimol/B1: 2.3786  Sterimol/B2: 2.3815  Sterimol/B3: 3.24788
  Sterimol/B4: 4.64675  Sterimol/L: 10.342 
 
 Surface and Volume Properties
  Accessible surface: 330.855  Positive charged surface: 192.931  Negative charged surface: 137.924  Volume: 143.5
  Hydrophobic surface: 287.689  Hydrophilic surface: 43.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.