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NCID-ZINC04771748

 MMsINC code: MMs02402834
Type: Neutral
Formula: C15H16F3N3O
SMILES:   FC(F)(F)C=1N=C(NC(=O)C=1CCCCc1ccccc1)N
InChI:   InChI=1/C15H16F3N3O/c16-15(17,18)12-11(13(22)21-14(19)20-12)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H3,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.307 g/mol  logS: -5.06037  SlogP: 3.08017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373446  Sterimol/B1: 2.95336  Sterimol/B2: 3.48565  Sterimol/B3: 4.21164
  Sterimol/B4: 4.72925  Sterimol/L: 17.149 
 
 Surface and Volume Properties
  Accessible surface: 527.361  Positive charged surface: 290.122  Negative charged surface: 237.239  Volume: 272.75
  Hydrophobic surface: 288.987  Hydrophilic surface: 238.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.