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APOLLO-ZINC00170719

 MMsINC code: MMs00048495
Type: Tautomer
Formula: C15H16F3N3
SMILES:   FC(F)(F)c1nc2c(cc(cc2)C)c(N2CCNCC2)c1
InChI:   InChI=1/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.308 g/mol  logS: -3.5  SlogP: 3.28312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126488  Sterimol/B1: 2.03133  Sterimol/B2: 3.56324  Sterimol/B3: 3.61195
  Sterimol/B4: 9.5716  Sterimol/L: 12.3784 
 
 Surface and Volume Properties
  Accessible surface: 499.015  Positive charged surface: 299.398  Negative charged surface: 196.004  Volume: 260.625
  Hydrophobic surface: 335.459  Hydrophilic surface: 163.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00048494
APOLLO-ZINC00170719