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PUBCHEM-ZINC02784540

 MMsINC code: MMs02925497
Type: Neutral
Formula: C15H17F2N3O2
SMILES:   FC(F)C1n2nccc2NC(C1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C15H17F2N3O2/c1-21-12-4-3-9(7-13(12)22-2)10-8-11(15(16)17)20-14(19-10)5-6-18-20/h3-7,10-11,15,19H,8H2,1-2H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.316 g/mol  logS: -2.57003  SlogP: 3.8743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130503  Sterimol/B1: 2.22476  Sterimol/B2: 3.52103  Sterimol/B3: 4.58409
  Sterimol/B4: 7.21055  Sterimol/L: 15.0028 
 
 Surface and Volume Properties
  Accessible surface: 530.674  Positive charged surface: 376.258  Negative charged surface: 154.416  Volume: 274.625
  Hydrophobic surface: 414.381  Hydrophilic surface: 116.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.