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ASINEX-ZINC00918245

 MMsINC code: MMs00219770
Type: Neutral
Formula: C20H15F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C20H15F3N4O2/c1-11-5-6-12(2)13(8-11)25-19(28)15-10-18-24-14(16-4-3-7-29-16)9-17(20(21,22)23)27(18)26-15/h3-10H,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=90.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.36 g/mol  logS: -6.5618  SlogP: 5.30274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143848  Sterimol/B1: 2.07947  Sterimol/B2: 2.71849  Sterimol/B3: 3.49121
  Sterimol/B4: 8.00961  Sterimol/L: 19.5573 
 
 Surface and Volume Properties
  Accessible surface: 642.265  Positive charged surface: 292.975  Negative charged surface: 349.29  Volume: 341.25
  Hydrophobic surface: 471.456  Hydrophilic surface: 170.809
 
 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.