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CHEMDIV-ZINC04602897

 MMsINC code: MMs00939195
Type: Neutral
Formula: C19H13F3N4O2
SMILES:   FC(F)(F)C=1n2ncc(c2N=C(C=1)c1occc1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C19H13F3N4O2/c1-11-4-2-5-12(8-11)24-18(27)13-10-23-26-16(19(20,21)22)9-14(25-17(13)26)15-6-3-7-28-15/h2-10H,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=82.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.333 g/mol  logS: -6.24841  SlogP: 4.99432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213258  Sterimol/B1: 2.35882  Sterimol/B2: 3.98892  Sterimol/B3: 5.44468
  Sterimol/B4: 6.57756  Sterimol/L: 17.0331 
 
 Surface and Volume Properties
  Accessible surface: 609.451  Positive charged surface: 278.536  Negative charged surface: 330.916  Volume: 325.5
  Hydrophobic surface: 442.292  Hydrophilic surface: 167.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.