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PUBCHEM-ZINC02783616

 MMsINC code: MMs02925229
Type: Neutral
Formula: C16H19F2N3
SMILES:   FC(F)C1n2nc(cc2NC(C1)c1ccc(cc1)CC)C
InChI:   InChI=1/C16H19F2N3/c1-3-11-4-6-12(7-5-11)13-9-14(16(17)18)21-15(19-13)8-10(2)20-21/h4-8,13-14,16,19H,3,9H2,1-2H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.345 g/mol  logS: -3.7718  SlogP: 4.72789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203298  Sterimol/B1: 3.38185  Sterimol/B2: 3.84143  Sterimol/B3: 5.36836
  Sterimol/B4: 5.7174  Sterimol/L: 13.6093 
 
 Surface and Volume Properties
  Accessible surface: 518.822  Positive charged surface: 318.707  Negative charged surface: 200.115  Volume: 274.125
  Hydrophobic surface: 391.803  Hydrophilic surface: 127.019
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.