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ASINEX-ZINC00884649

 MMsINC code: MMs00207506
Type: Neutral
Formula: C20H21F3N6O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)NCc1cnn(C)c1C
InChI:   InChI=1/C20H21F3N6O/c1-12-14(10-25-28(12)2)9-24-19(30)15-11-26-29-17(20(21,22)23)8-16(27-18(15)29)13-6-4-3-5-7-13/h3-7,10-11,16-17,27H,8-9H2,1-2H3,(H,24,30)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.423 g/mol  logS: -3.58162  SlogP: 4.75182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634765  Sterimol/B1: 2.10513  Sterimol/B2: 4.84239  Sterimol/B3: 6.04268
  Sterimol/B4: 6.72694  Sterimol/L: 18.5669 
 
 Surface and Volume Properties
  Accessible surface: 671.063  Positive charged surface: 411.17  Negative charged surface: 259.894  Volume: 369.5
  Hydrophobic surface: 491.932  Hydrophilic surface: 179.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.