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PUBCHEM-ZINC02029496

 MMsINC code: MMs02858602
Type: Neutral
Formula: C9H10ClN
SMILES:   Clc1ccc(cc1)C1CNC1
InChI:   InChI=1/C9H10ClN/c10-9-3-1-7(2-4-9)8-5-11-6-8/h1-4,8,11H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.639 g/mol  logS: -1.94454  SlogP: 2.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118828  Sterimol/B1: 2.52406  Sterimol/B2: 3.30503  Sterimol/B3: 3.33241
  Sterimol/B4: 5.18732  Sterimol/L: 11.7346 
 
 Surface and Volume Properties
  Accessible surface: 354.089  Positive charged surface: 127.01  Negative charged surface: 145.433  Volume: 162
  Hydrophobic surface: 285.605  Hydrophilic surface: 68.484
 
 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


MMs02858603
PUBCHEM-ZINC02029496