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CHEMDIV-ZINC02504258

 MMsINC code: MMs00883177
Type: Neutral
Formula: C20H15F3N4O2
SMILES:   FC(F)(F)C=1n2ncc(c2N=C(C=1)c1occc1)C(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C20H15F3N4O2/c1-11-6-12(2)8-13(7-11)25-19(28)14-10-24-27-17(20(21,22)23)9-15(26-18(14)27)16-4-3-5-29-16/h3-10H,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=85.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.36 g/mol  logS: -6.72233  SlogP: 5.30274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321312  Sterimol/B1: 2.30014  Sterimol/B2: 4.58422  Sterimol/B3: 4.71651
  Sterimol/B4: 7.42959  Sterimol/L: 16.7006 
 
 Surface and Volume Properties
  Accessible surface: 641.068  Positive charged surface: 307.276  Negative charged surface: 333.791  Volume: 344.125
  Hydrophobic surface: 474.156  Hydrophilic surface: 166.912
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.