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PUBCHEM-ZINC02783634

 MMsINC code: MMs02925239
Type: Neutral
Formula: C16H18F3N3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)CC)C
InChI:   InChI=1/C16H18F3N3/c1-3-11-4-6-12(7-5-11)13-9-14(16(17,18)19)22-15(20-13)8-10(2)21-22/h4-8,13-14,20H,3,9H2,1-2H3/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.335 g/mol  logS: -4.32668  SlogP: 5.02509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163115  Sterimol/B1: 3.55482  Sterimol/B2: 4.17525  Sterimol/B3: 4.35637
  Sterimol/B4: 6.31763  Sterimol/L: 13.9745 
 
 Surface and Volume Properties
  Accessible surface: 522.205  Positive charged surface: 296.68  Negative charged surface: 225.526  Volume: 280.5
  Hydrophobic surface: 371.774  Hydrophilic surface: 150.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.