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CHEMDIV-ZINC03909547

 MMsINC code: MMs00920566
Type: Tautomer
Formula: C14H9F3N4
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccccc1)-n1ccnc1
InChI:   InChI=1/C14H9F3N4/c15-14(16,17)12-8-11(10-4-2-1-3-5-10)19-13(20-12)21-7-6-18-9-21/h1-9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.248 g/mol  logS: -4.81622  SlogP: 3.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00877314  Sterimol/B1: 2.15635  Sterimol/B2: 2.81458  Sterimol/B3: 3.60808
  Sterimol/B4: 6.87964  Sterimol/L: 14.3701 
 
 Surface and Volume Properties
  Accessible surface: 481.442  Positive charged surface: 225.845  Negative charged surface: 250.062  Volume: 242.75
  Hydrophobic surface: 311.976  Hydrophilic surface: 169.466
 
 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:


MMs00920565
CHEMDIV-ZINC03909547