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ENAMINE-ZINC06657450

 MMsINC code: MMs01694617
Type: Neutral
Formula: C21H18F3N5O
SMILES:   FC(F)(F)c1nn(cc1)CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H18F3N5O/c22-21(23,24)18-10-11-29(28-18)13-19(30)25-17(12-14-6-2-1-3-7-14)20-26-15-8-4-5-9-16(15)27-20/h1-11,17H,12-13H2,(H,25,30)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.403 g/mol  logS: -4.94576  SlogP: 4.55177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045687  Sterimol/B1: 2.64498  Sterimol/B2: 3.37104  Sterimol/B3: 3.4655
  Sterimol/B4: 8.31789  Sterimol/L: 18.21 
 
 Surface and Volume Properties
  Accessible surface: 624.176  Positive charged surface: 331.41  Negative charged surface: 292.766  Volume: 361.625
  Hydrophobic surface: 455.83  Hydrophilic surface: 168.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.