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ASINEX-ZINC04413556

 MMsINC code: MMs00334323
Type: Tautomer
Formula: C13H13ClN2
SMILES:   Clc1ccc(cc1)CNCc1ccncc1
InChI:   InChI=1/C13H13ClN2/c14-13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h1-8,16H,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.714 g/mol  logS: -2.36943  SlogP: 3.5576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109399  Sterimol/B1: 2.42968  Sterimol/B2: 3.31934  Sterimol/B3: 4.14419
  Sterimol/B4: 4.8244  Sterimol/L: 14.6595 
 
 Surface and Volume Properties
  Accessible surface: 472.099  Positive charged surface: 285.057  Negative charged surface: 187.042  Volume: 227.75
  Hydrophobic surface: 430.194  Hydrophilic surface: 41.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00334322
ASINEX-ZINC04413556