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PUBCHEM-ZINC05680180

 MMsINC code: MMs03345599
Type: Neutral
Formula: C18H19FN4
SMILES:   Fc1ccccc1Nc1nc(nc2c1cccc2)CCN(C)C
InChI:   InChI=1/C18H19FN4/c1-23(2)12-11-17-20-15-9-5-3-7-13(15)18(22-17)21-16-10-6-4-8-14(16)19/h3-10H,11-12H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.376 g/mol  logS: -4.12572  SlogP: 3.61657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839949  Sterimol/B1: 2.60169  Sterimol/B2: 4.1271  Sterimol/B3: 7.02736
  Sterimol/B4: 7.19858  Sterimol/L: 13.1376 
 
 Surface and Volume Properties
  Accessible surface: 569.292  Positive charged surface: 381.529  Negative charged surface: 183.046  Volume: 304
  Hydrophobic surface: 527.848  Hydrophilic surface: 41.444
 
 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


MMs03345600
PUBCHEM-ZINC05680180