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ASINEX-ZINC00819101

 MMsINC code: MMs00180307
Type: Tautomer
Formula: C17H15F2N3
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(F)cc1
InChI:   InChI=1/C17H15F2N3/c1-22-16(13-4-8-15(19)9-5-13)11-21-17(22)20-10-12-2-6-14(18)7-3-12/h2-9,11H,10H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.324 g/mol  logS: -5.03435  SlogP: 4.603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427999  Sterimol/B1: 2.45484  Sterimol/B2: 3.44322  Sterimol/B3: 3.94618
  Sterimol/B4: 5.85632  Sterimol/L: 17.9146 
 
 Surface and Volume Properties
  Accessible surface: 534.288  Positive charged surface: 315.005  Negative charged surface: 219.283  Volume: 279.625
  Hydrophobic surface: 494.73  Hydrophilic surface: 39.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00180306
ASINEX-ZINC00819101