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PUBCHEM-ZINC00793175

 MMsINC code: MMs02738318
Type: Neutral
Formula: C18H19F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)C1CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C18H19F3N4O/c19-18(20,21)15-8-13(12-6-7-12)23-16-9-14(24-25(15)16)17(26)22-10-11-4-2-1-3-5-11/h1-5,9,12-13,15,23H,6-8,10H2,(H,22,26)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.371 g/mol  logS: -3.95191  SlogP: 4.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909088  Sterimol/B1: 3.32949  Sterimol/B2: 4.38862  Sterimol/B3: 4.47082
  Sterimol/B4: 5.44837  Sterimol/L: 16.3191 
 
 Surface and Volume Properties
  Accessible surface: 602.18  Positive charged surface: 332.515  Negative charged surface: 269.665  Volume: 322.75
  Hydrophobic surface: 389.016  Hydrophilic surface: 213.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.