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OAKWOOD-ZINC02536703

 MMsINC code: MMs02545203
Type: Neutral
Formula: C15H16F3N3
SMILES:   FC(F)(F)C1n2nccc2NC(C1)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H16F3N3/c1-9-3-4-11(7-10(9)2)12-8-13(15(16,17)18)21-14(20-12)5-6-19-21/h3-7,12-13,20H,8H2,1-2H3/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.308 g/mol  logS: -3.97199  SlogP: 4.77114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100863  Sterimol/B1: 2.92081  Sterimol/B2: 3.89559  Sterimol/B3: 4.61326
  Sterimol/B4: 5.467  Sterimol/L: 14.3748 
 
 Surface and Volume Properties
  Accessible surface: 503.456  Positive charged surface: 275.399  Negative charged surface: 228.056  Volume: 263.125
  Hydrophobic surface: 380.289  Hydrophilic surface: 123.167
 
 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.