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ACROSORGANICS-ZINC03861296

 MMsINC code: MMs00015822
Type: Tautomer
Formula: C10H13N
SMILES:   NC1CCCc2c1cccc2
InChI:   InChI=1/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.221 g/mol  logS: -1.95066  SlogP: 2.11817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883828  Sterimol/B1: 2.765  Sterimol/B2: 3.04041  Sterimol/B3: 3.79541
  Sterimol/B4: 4.7562  Sterimol/L: 10.0135 
 
 Surface and Volume Properties
  Accessible surface: 342.617  Positive charged surface: 230.326  Negative charged surface: 112.291  Volume: 162
  Hydrophobic surface: 289.724  Hydrophilic surface: 52.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00015821
ACROSORGANICS-ZINC03861296