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MAYBRIDGE-ZINC04332947

 MMsINC code: MMs02167436
Type: Neutral
Formula: C19H19F3N4O
SMILES:   FC(F)(F)c1ccc(nc1)NCCNC(=O)c1[nH]c2c(c1)c(cc(c2)C)C
InChI:   InChI=1/C19H19F3N4O/c1-11-7-12(2)14-9-16(26-15(14)8-11)18(27)24-6-5-23-17-4-3-13(10-25-17)19(20,21)22/h3-4,7-10,26H,5-6H2,1-2H3,(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.382 g/mol  logS: -4.62214  SlogP: 4.35194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640162  Sterimol/B1: 2.2581  Sterimol/B2: 2.51458  Sterimol/B3: 2.81281
  Sterimol/B4: 7.74803  Sterimol/L: 20.3062 
 
 Surface and Volume Properties
  Accessible surface: 644.29  Positive charged surface: 346.825  Negative charged surface: 292.702  Volume: 333.625
  Hydrophobic surface: 422.464  Hydrophilic surface: 221.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.