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KEYORGANICS-ZINC04089543

 MMsINC code: MMs02121958
Type: Tautomer
Formula: C21H22F3N5
SMILES:   FC(F)(F)c1ccc(-n2nnc(-c3ccccc3)c2CN2CCN(CC2)C)cc1
InChI:   InChI=1/C21H22F3N5/c1-27-11-13-28(14-12-27)15-19-20(16-5-3-2-4-6-16)25-26-29(19)18-9-7-17(8-10-18)21(22,23)24/h2-10H,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.436 g/mol  logS: -4.58188  SlogP: 4.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113506  Sterimol/B1: 2.13706  Sterimol/B2: 3.08459  Sterimol/B3: 4.57754
  Sterimol/B4: 9.22816  Sterimol/L: 16.1029 
 
 Surface and Volume Properties
  Accessible surface: 619.329  Positive charged surface: 350.629  Negative charged surface: 268.699  Volume: 363.25
  Hydrophobic surface: 461.126  Hydrophilic surface: 158.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02121957
KEYORGANICS-ZINC04089543