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AURORAFEINCHEMIE-ZINC04072696

 MMsINC code: MMs00466113
Type: Tautomer
Formula: C9H10ClN
SMILES:   ClC1Cc2c(cccc2)C1N
InChI:   InChI=1/C9H10ClN/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9H,5,11H2/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.639 g/mol  logS: -1.99895  SlogP: 2.36527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10601  Sterimol/B1: 2.77748  Sterimol/B2: 3.27145  Sterimol/B3: 3.61053
  Sterimol/B4: 4.32  Sterimol/L: 10.8517 
 
 Surface and Volume Properties
  Accessible surface: 347.13  Positive charged surface: 191.83  Negative charged surface: 155.3  Volume: 160.25
  Hydrophobic surface: 239.771  Hydrophilic surface: 107.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00466112
AURORAFEINCHEMIE-ZINC04072696