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FDA-ZINC01639567

 MMsINC code: MMs01725650
Type: Tautomer
Formula: C9H11N
SMILES:   NC1CC1c1ccccc1
InChI:   InChI=1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.33644  SlogP: 1.5012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158086  Sterimol/B1: 3.17887  Sterimol/B2: 3.40788  Sterimol/B3: 3.42138
  Sterimol/B4: 4.29291  Sterimol/L: 9.89703 
 
 Surface and Volume Properties
  Accessible surface: 332.877  Positive charged surface: 209.463  Negative charged surface: 123.414  Volume: 149.5
  Hydrophobic surface: 261.591  Hydrophilic surface: 71.286
 
 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:


MMs01725649
FDA-ZINC01639567