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ASINEX-ZINC01380774

 MMsINC code: MMs00252794
Type: Neutral
Formula: C19H17F4N5O
SMILES:   Fc1cc2nnn(c2cc1)C1CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H17F4N5O/c20-13-3-6-17-16(11-13)25-26-28(17)15-7-9-27(10-8-15)18(29)24-14-4-1-12(2-5-14)19(21,22)23/h1-6,11,15H,7-10H2,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.371 g/mol  logS: -4.68624  SlogP: 4.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476191  Sterimol/B1: 2.40607  Sterimol/B2: 3.45682  Sterimol/B3: 4.28957
  Sterimol/B4: 5.51189  Sterimol/L: 20.6554 
 
 Surface and Volume Properties
  Accessible surface: 621.031  Positive charged surface: 301.655  Negative charged surface: 319.375  Volume: 338.375
  Hydrophobic surface: 434.726  Hydrophilic surface: 186.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.