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PUBCHEM-ZINC02784984

 MMsINC code: MMs02925666
Type: Neutral
Formula: C15H17F2N3
SMILES:   FC(F)C1n2nccc2NC(C1)c1ccc(cc1)CC
InChI:   InChI=1/C15H17F2N3/c1-2-10-3-5-11(6-4-10)12-9-13(15(16)17)20-14(19-12)7-8-18-20/h3-8,12-13,15,19H,2,9H2,1H3/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.318 g/mol  logS: -3.45841  SlogP: 4.41947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695773  Sterimol/B1: 3.48116  Sterimol/B2: 3.53899  Sterimol/B3: 4.09926
  Sterimol/B4: 5.63105  Sterimol/L: 15.2686 
 
 Surface and Volume Properties
  Accessible surface: 503.255  Positive charged surface: 307.474  Negative charged surface: 195.781  Volume: 261
  Hydrophobic surface: 382.361  Hydrophilic surface: 120.894
 
 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.