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ASINEX-ZINC00918131

 MMsINC code: MMs00219701
Type: Neutral
Formula: C20H15F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H15F3N4O2/c1-12(13-6-3-2-4-7-13)24-19(28)15-11-18-25-14(16-8-5-9-29-16)10-17(20(21,22)23)27(18)26-15/h2-12H,1H3,(H,24,28)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=70.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.36 g/mol  logS: -6.19866  SlogP: 5.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309635  Sterimol/B1: 2.20787  Sterimol/B2: 2.63963  Sterimol/B3: 5.09763
  Sterimol/B4: 7.18601  Sterimol/L: 19.4542 
 
 Surface and Volume Properties
  Accessible surface: 657.075  Positive charged surface: 288.004  Negative charged surface: 369.071  Volume: 341.875
  Hydrophobic surface: 457.422  Hydrophilic surface: 199.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.