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KEYORGANICS-ZINC01392193

 MMsINC code: MMs02100510
Type: Tautomer
Formula: C16H17ClFN3
SMILES:   Clc1ncc(cc1)CN1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C16H17ClFN3/c17-16-6-1-13(11-19-16)12-20-7-9-21(10-8-20)15-4-2-14(18)3-5-15/h1-6,11H,7-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.784 g/mol  logS: -3.20931  SlogP: 3.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801108  Sterimol/B1: 2.74575  Sterimol/B2: 2.8256  Sterimol/B3: 4.64603
  Sterimol/B4: 5.77953  Sterimol/L: 16.7014 
 
 Surface and Volume Properties
  Accessible surface: 531.627  Positive charged surface: 314.366  Negative charged surface: 217.262  Volume: 282.25
  Hydrophobic surface: 488.042  Hydrophilic surface: 43.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02100509
KEYORGANICS-ZINC01392193