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IFLAB-ZINC04269965

 MMsINC code: MMs02032322
Type: Neutral
Formula: C18H16F3N3O4
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H16F3N3O4/c1-28-12-6-4-10(5-7-12)14-13(15(25)11-3-2-8-22-9-11)17(27,18(19,20)21)24-16(26)23-14/h2-9,13-14,27H,1H3,(H2,23,24,26)/t13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.337 g/mol  logS: -3.10545  SlogP: 2.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20902  Sterimol/B1: 3.61878  Sterimol/B2: 3.73353  Sterimol/B3: 4.73836
  Sterimol/B4: 7.16519  Sterimol/L: 14.5894 
 
 Surface and Volume Properties
  Accessible surface: 554.965  Positive charged surface: 329.643  Negative charged surface: 225.322  Volume: 321.125
  Hydrophobic surface: 326.509  Hydrophilic surface: 228.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.