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NIH-ZINC00276972

 MMsINC code: MMs02520978
Type: Tautomer
Formula: C15H16F2N4
SMILES:   Fc1ccc(F)cc1CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H16F2N4/c16-13-2-3-14(17)12(10-13)11-20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.317 g/mol  logS: -3.22148  SlogP: 2.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098681  Sterimol/B1: 3.22685  Sterimol/B2: 3.70567  Sterimol/B3: 4.03012
  Sterimol/B4: 5.3435  Sterimol/L: 15.389 
 
 Surface and Volume Properties
  Accessible surface: 508.472  Positive charged surface: 365.299  Negative charged surface: 143.172  Volume: 264.5
  Hydrophobic surface: 468.625  Hydrophilic surface: 39.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02520977
NIH-ZINC00276972