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AURORAFEINCHEMIE-ZINC01068218

 MMsINC code: MMs00447993
Type: Neutral
Formula: C16H19F3N6O
SMILES:   FC(F)(F)COc1nc(nc(n1)NC)N1CCCCC1c1cccnc1
InChI:   InChI=1/C16H19F3N6O/c1-20-13-22-14(24-15(23-13)26-10-16(17,18)19)25-8-3-2-6-12(25)11-5-4-7-21-9-11/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,20,22,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.363 g/mol  logS: -4.37657  SlogP: 3.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147613  Sterimol/B1: 2.4749  Sterimol/B2: 3.62595  Sterimol/B3: 4.90104
  Sterimol/B4: 9.52001  Sterimol/L: 14.3775 
 
 Surface and Volume Properties
  Accessible surface: 574.219  Positive charged surface: 406.255  Negative charged surface: 167.964  Volume: 316.625
  Hydrophobic surface: 388.532  Hydrophilic surface: 185.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.